MMsINC Database Search


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MMsINC code: MMs01208301

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₂-

SMILES:

Clc1ccccc1C(CC(=O)[O-])c1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H13Cl2NO2/c18-10-5-6-16-13(7-10)14(9-20-16)12(8-17(21)22)11-3-1-2-4-15(11)19/h1-7,9,12,20H,8H2,(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5373 kcal/mol

Physical Properties
Molecular Weight: 333.194 g/mol	logS: -4.95906	SlogP: 3.7466	Reactive groups: 0

Topological Properties
Globularity: 0.236651	Sterimol/B1: 3.65568	Sterimol/B2: 3.7836	Sterimol/B3: 5.21661
Sterimol/B4: 6.4048	Sterimol/L: 13.4461

Surface and Volume Properties
Accessible surface: 516.542	Positive charged surface: 210.7	Negative charged surface: 304.723	Volume: 292.5
Hydrophobic surface: 394.864	Hydrophilic surface: 121.678

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

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:

MMs01208300
COMGENEX-ZINC06776095