MMsINC Database Search


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MMsINC code: MMs00004694

Type: Neutral
Formula: C₇H₆ClNO

SMILES:

Clc1ccc(cc1)C(=O)N

InChI:

InChI=1/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0863 kcal/mol

Physical Properties
Molecular Weight: 155.584 g/mol	logS: -2.37129	SlogP: 1.4389	Reactive groups: 0

Topological Properties
Globularity: 1.9673e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.51266
Sterimol/B4: 5.15494	Sterimol/L: 11.0535

Surface and Volume Properties
Accessible surface: 313.126	Positive charged surface: 136.381	Negative charged surface: 176.745	Volume: 136.25
Hydrophobic surface: 213.148	Hydrophilic surface: 99.978

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.