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MMsINC code: MMs02366161

Type: Tautomer
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(ccc1)C(=O)\C=C(/O)\c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4125 kcal/mol

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

Topological Properties
Globularity: 0.0649119	Sterimol/B1: 2.24599	Sterimol/B2: 2.92048	Sterimol/B3: 5.18886
Sterimol/B4: 6.34728	Sterimol/L: 14.9045

Surface and Volume Properties
Accessible surface: 495.423	Positive charged surface: 196.779	Negative charged surface: 298.645	Volume: 254.875
Hydrophobic surface: 436.052	Hydrophilic surface: 59.371

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:

MMs02366159
NCID-ZINC01758824