MMsINC Database Search


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MMsINC code: MMs00014416

Type: Neutral
Formula: C₇H₆O₄

SMILES:

Oc1cc(O)c(O)cc1C=O

InChI:

InChI=1/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4923 kcal/mol

Physical Properties
Molecular Weight: 154.121 g/mol	logS: -0.30514	SlogP: 0.6159	Reactive groups: 1

Topological Properties
Globularity: 0.0247538	Sterimol/B1: 2.097	Sterimol/B2: 2.41377	Sterimol/B3: 2.54904
Sterimol/B4: 5.27245	Sterimol/L: 9.34954

Surface and Volume Properties
Accessible surface: 316.479	Positive charged surface: 196.759	Negative charged surface: 119.72	Volume: 130.875
Hydrophobic surface: 111.181	Hydrophilic surface: 205.298

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.