MMsINC Database Search


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MMsINC code: MMs00005500

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

Clc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3887 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.32862	SlogP: 2.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0259803	Sterimol/B1: 2.39165	Sterimol/B2: 2.47223	Sterimol/B3: 3.75531
Sterimol/B4: 3.84568	Sterimol/L: 12.2498

Surface and Volume Properties
Accessible surface: 353.417	Positive charged surface: 168.435	Negative charged surface: 184.981	Volume: 155.125
Hydrophobic surface: 300.824	Hydrophilic surface: 52.593

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.