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MMsINC code: MMs01535990

Type: Neutral
Formula: C₁₂H₈ClO₃-

SMILES:

Clc1cc2C=C(COc2cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H9ClO3/c13-10-2-3-11-9(6-10)5-8(7-16-11)1-4-12(14)15/h1-6H,7H2,(H,14,15)/p-1/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3461 kcal/mol

Physical Properties
Molecular Weight: 235.646 g/mol	logS: -3.56947	SlogP: 1.4219	Reactive groups: 0

Topological Properties
Globularity: 0.00656829	Sterimol/B1: 2.36948	Sterimol/B2: 2.36969	Sterimol/B3: 3.44891
Sterimol/B4: 4.52169	Sterimol/L: 14.7454

Surface and Volume Properties
Accessible surface: 424.812	Positive charged surface: 179.433	Negative charged surface: 245.379	Volume: 206.25
Hydrophobic surface: 296.655	Hydrophilic surface: 128.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01535991
ENAMINE-ZINC04218923