MMsINC Database Search


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MMsINC code: MMs02331459

Type: Neutral
Formula: C₉H₇Cl₂NO

SMILES:

Clc1ccc(Cl)cc1C(C(=O)N)=C

InChI:

InChI=1/C9H7Cl2NO/c1-5(9(12)13)7-4-6(10)2-3-8(7)11/h2-4H,1H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3333 kcal/mol

Physical Properties
Molecular Weight: 216.067 g/mol	logS: -3.6114	SlogP: 2.4919	Reactive groups: 1

Topological Properties
Globularity: 0.238327	Sterimol/B1: 2.32347	Sterimol/B2: 2.92073	Sterimol/B3: 4.67509
Sterimol/B4: 5.42527	Sterimol/L: 10.6153

Surface and Volume Properties
Accessible surface: 380.015	Positive charged surface: 146.089	Negative charged surface: 233.926	Volume: 181.5
Hydrophobic surface: 260.782	Hydrophilic surface: 119.233

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.