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MMsINC code: MMs01201932

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₂-

SMILES:

Clc1cc(ccc1Cl)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13Cl2NO2/c18-14-6-5-10(7-15(14)19)12(8-17(21)22)13-9-20-16-4-2-1-3-11(13)16/h1-7,9,12,20H,8H2,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0218 kcal/mol

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

Topological Properties
Globularity: 0.240067	Sterimol/B1: 2.46041	Sterimol/B2: 5.30062	Sterimol/B3: 5.35438
Sterimol/B4: 5.8297	Sterimol/L: 14.1658

Surface and Volume Properties
Accessible surface: 527.634	Positive charged surface: 208.647	Negative charged surface: 316.213	Volume: 291
Hydrophobic surface: 400.797	Hydrophilic surface: 126.837

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

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Parent related molecule:

MMs01201931
COMGENEX-ZINC06766461