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MMsINC code: MMs03039182

Type: Ionized
Formula: C₁₀H₁₀Cl₂NO₂-

SMILES:

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

InChI:

InChI=1/C10H11Cl2NO2/c1-2-10(13,9(14)15)7-5-6(11)3-4-8(7)12/h3-5H,2,13H2,1H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.95 kcal/mol

Physical Properties
Molecular Weight: 247.101 g/mol	logS: -3.30365	SlogP: 1.6188	Reactive groups: 0

Topological Properties
Globularity: 0.103329	Sterimol/B1: 3.21793	Sterimol/B2: 4.21382	Sterimol/B3: 4.24853
Sterimol/B4: 5.70315	Sterimol/L: 11.2394

Surface and Volume Properties
Accessible surface: 403.968	Positive charged surface: 152.965	Negative charged surface: 251.003	Volume: 209.625
Hydrophobic surface: 292.706	Hydrophilic surface: 111.262

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

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Parent related molecule:

MMs03039181
PUBCHEM-ZINC03677069