Mrv0541 08141218052D
28 27 0 0 0 0 999 V2000
6.0086 4.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7713 4.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 4.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8414 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6041 4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 3.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0205 4.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6743 3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0907 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8534 3.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5071 3.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8266 2.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1728 2.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7952 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3400 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6862 3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2698 3.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5893 2.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5579 4.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3788 4.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2532 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2596 3.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4101 2.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1027 3.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9236 3.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7564 2.7771 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
15 14 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 16 1 0 0 0 0
22 19 2 0 0 0 0
25 15 1 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
27 19 1 0 0 0 0
28 23 1 0 0 0 0
28 24 2 0 0 0 0
28 25 1 0 0 0 0
28 26 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031557
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)
> <INCHI_KEY>
DDUZNLUWXLYPCP-UHFFFAOYSA-N
> <FORMULA>
C19H40NO7P
> <MOLECULAR_WEIGHT>
425.4972
> <EXACT_MASS>
425.254239151
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
48.06298127800163
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2-aminoethoxy)[3-hydroxy-2-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
3.21
> <JCHEM_LOGP>
2.64072412532701
> <ALOGPS_LOGS>
-4.65
> <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>
108.21049999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-hydroxy-2-(tetradecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$