Mrv0541 08141218052D
32 31 0 0 0 0 999 V2000
8.4784 5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 6.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 6.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3216 5.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0742 5.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7432 5.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4958 5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1647 5.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9174 5.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5863 5.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3389 5.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0079 4.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7605 5.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4295 4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1821 5.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8511 4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2064 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5374 4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1089 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6942 4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0253 4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6037 5.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9590 3.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8615 6.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6873 5.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6330 3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5986 4.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7848 3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4468 4.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2727 4.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1158 4.2674 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
19 18 1 0 0 0 0
22 20 1 0 0 0 0
22 21 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 20 1 0 0 0 0
26 23 2 0 0 0 0
29 19 1 0 0 0 0
30 21 1 0 0 0 0
31 22 1 0 0 0 0
31 23 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 29 1 0 0 0 0
32 30 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031561
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)
> <INCHI_KEY>
KIHAGWUUUHJRMS-UHFFFAOYSA-N
> <FORMULA>
C23H48NO7P
> <MOLECULAR_WEIGHT>
481.6035
> <EXACT_MASS>
481.316839407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
56.67228258238916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[3-hydroxy-2-(octadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.74
> <JCHEM_LOGP>
4.418998785327011
> <ALOGPS_LOGS>
-5.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.579269652388973
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866
> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
126.61449999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.45e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-hydroxy-2-(octadecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$