MMsINC Database Search


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

MMsINC code: MMs02158183

Type: Neutral
Formula: C₉H₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCC#N

InChI:

InChI=1/C9H7Cl2NO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7304 kcal/mol

Physical Properties
Molecular Weight: 216.067 g/mol	logS: -3.16313	SlogP: 3.28588	Reactive groups: 0

Topological Properties
Globularity: 0.0207212	Sterimol/B1: 2.37451	Sterimol/B2: 2.37685	Sterimol/B3: 2.54441
Sterimol/B4: 6.46598	Sterimol/L: 13.8051

Surface and Volume Properties
Accessible surface: 405.592	Positive charged surface: 173.39	Negative charged surface: 232.202	Volume: 185.25
Hydrophobic surface: 323.598	Hydrophilic surface: 81.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.