MMsINC Database Search


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MMsINC code: MMs02741722

Type: Neutral
Formula: C₁₂H₉ClO₂

SMILES:

Clc1ccc(cc1)-c1cccc(O)c1O

InChI:

InChI=1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3625 kcal/mol

Physical Properties
Molecular Weight: 220.655 g/mol	logS: -3.82165	SlogP: 3.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0508338	Sterimol/B1: 2.19198	Sterimol/B2: 2.39932	Sterimol/B3: 3.14865
Sterimol/B4: 5.48854	Sterimol/L: 13.3219

Surface and Volume Properties
Accessible surface: 414.552	Positive charged surface: 192.884	Negative charged surface: 216.618	Volume: 199
Hydrophobic surface: 330.231	Hydrophilic surface: 84.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.