MMsINC Database Search


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MMsINC code: MMs03038962

Type: Ionized
Formula: C₈H₆Cl₂NO₂-

SMILES:

Clc1ccc(Cl)cc1C(N)C(=O)[O-]

InChI:

InChI=1/C8H7Cl2NO2/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2492 kcal/mol

Physical Properties
Molecular Weight: 219.047 g/mol	logS: -2.77467	SlogP: 0.8386	Reactive groups: 0

Topological Properties
Globularity: 0.13871	Sterimol/B1: 3.32518	Sterimol/B2: 4.06016	Sterimol/B3: 4.71492
Sterimol/B4: 5.30076	Sterimol/L: 10.3984

Surface and Volume Properties
Accessible surface: 370.791	Positive charged surface: 117.578	Negative charged surface: 253.214	Volume: 174.25
Hydrophobic surface: 240.738	Hydrophilic surface: 130.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03038961
PUBCHEM-ZINC03676798