MMsINC Database Search


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MMsINC code: MMs01748155

Type: Neutral
Formula: C₁₀H₇Cl₂NO

SMILES:

Clc1cc2c([nH]cc2C(=O)CCl)cc1

InChI:

InChI=1/C10H7Cl2NO/c11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9/h1-3,5,13H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1846 kcal/mol

Physical Properties
Molecular Weight: 228.078 g/mol	logS: -3.47926	SlogP: 3.2428	Reactive groups: 1

Topological Properties
Globularity: 0.0112866	Sterimol/B1: 2.37367	Sterimol/B2: 2.37643	Sterimol/B3: 4.41282
Sterimol/B4: 4.74182	Sterimol/L: 12.4478

Surface and Volume Properties
Accessible surface: 397.822	Positive charged surface: 146.627	Negative charged surface: 245.109	Volume: 190.5
Hydrophobic surface: 250.413	Hydrophilic surface: 147.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.