MMsINC Database Search


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MMsINC code: MMs00110231

Type: Ionized
Formula: C₁₅H₁₀Cl₂NO₂-

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H11Cl2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3098 kcal/mol

Physical Properties
Molecular Weight: 307.156 g/mol	logS: -5.02226	SlogP: 3.5077	Reactive groups: 0

Topological Properties
Globularity: 0.0639041	Sterimol/B1: 2.62349	Sterimol/B2: 2.82184	Sterimol/B3: 3.39233
Sterimol/B4: 9.72029	Sterimol/L: 12.2724

Surface and Volume Properties
Accessible surface: 497.294	Positive charged surface: 171.52	Negative charged surface: 313.776	Volume: 260.75
Hydrophobic surface: 401.119	Hydrophilic surface: 96.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00110230
ASINEX-ZINC00289994