Mrv1652305152111022D
17 17 0 0 0 0 999 V2000
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 1 0 0 0 0
10 3 2 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 9 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 12 1 0 0 0 0
14 8 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
17 11 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018892
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)(O)C(O)COC1=CC=C(CCO)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O4/c1-13(2,16)12(15)9-17-11-5-3-10(4-6-11)7-8-14/h3-6,12,14-16H,7-9H2,1-2H3
> <INCHI_KEY>
DVQILWHZKPHYTH-UHFFFAOYSA-N
> <FORMULA>
C13H20O4
> <MOLECULAR_WEIGHT>
240.299
> <EXACT_MASS>
240.136159124
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.673798152123215
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[4-(2-hydroxyethyl)phenoxy]-3-methylbutane-2,3-diol
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
0.7136007269999993
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.05409908624608
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.195757195304786
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4021774436115733
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
65.40390000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-hydroxyethyl)phenoxy]-3-methylbutane-2,3-diol
> <JCHEM_VEBER_RULE>
0
$$$$