MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01741315

Type: Neutral
Formula: C₉H₈ClNO

SMILES:

Clc1ccc(cc1)C(O)CC#N

InChI:

InChI=1/C9H8ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7615 kcal/mol

Physical Properties
Molecular Weight: 181.622 g/mol	logS: -2.14948	SlogP: 2.38258	Reactive groups: 0

Topological Properties
Globularity: 0.0854831	Sterimol/B1: 2.43082	Sterimol/B2: 2.78121	Sterimol/B3: 3.13716
Sterimol/B4: 4.85487	Sterimol/L: 13.2048

Surface and Volume Properties
Accessible surface: 368.565	Positive charged surface: 170.001	Negative charged surface: 198.564	Volume: 167
Hydrophobic surface: 250.434	Hydrophilic surface: 118.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.