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MMsINC code: MMs02944110

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1cc(ccc1Cl)/C(=C/c1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C16H9Cl2NO2/c17-14-6-5-12(8-15(14)18)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-8H,(H,20,21)/p-1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9415 kcal/mol

Physical Properties
Molecular Weight: 317.151 g/mol	logS: -5.71755	SlogP: 3.42108	Reactive groups: 0

Topological Properties
Globularity: 0.0316984	Sterimol/B1: 2.20091	Sterimol/B2: 2.73553	Sterimol/B3: 4.90734
Sterimol/B4: 5.99256	Sterimol/L: 16.9956

Surface and Volume Properties
Accessible surface: 534.539	Positive charged surface: 184.285	Negative charged surface: 350.254	Volume: 274
Hydrophobic surface: 383.785	Hydrophilic surface: 150.754

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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Parent related molecule:

MMs02944109
PUBCHEM-ZINC02861090