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MMsINC code: MMs02213135

Type: Tautomer
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\O)/c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl2O2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-9,18H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.861 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.10617	SlogP: 4.7752	Reactive groups: 1

Topological Properties
Globularity: 0.0587182	Sterimol/B1: 2.24999	Sterimol/B2: 4.2047	Sterimol/B3: 4.42292
Sterimol/B4: 5.34227	Sterimol/L: 15.662

Surface and Volume Properties
Accessible surface: 498.534	Positive charged surface: 197.424	Negative charged surface: 301.11	Volume: 255.625
Hydrophobic surface: 440.55	Hydrophilic surface: 57.984

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

search links for this molecule:

Parent related molecule:

MMs02213133
NCID-ZINC00031286