MMsINC Database Search


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

MMsINC code: MMs01120254

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1cc(ncc1)C(OC)=O

InChI:

InChI=1/C7H6ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8045 kcal/mol

Physical Properties
Molecular Weight: 171.583 g/mol	logS: -1.39568	SlogP: 1.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0131124	Sterimol/B1: 2.37483	Sterimol/B2: 2.37528	Sterimol/B3: 3.80617
Sterimol/B4: 4.33717	Sterimol/L: 11.3809

Surface and Volume Properties
Accessible surface: 344.818	Positive charged surface: 199.562	Negative charged surface: 145.255	Volume: 149.625
Hydrophobic surface: 281.808	Hydrophilic surface: 63.01

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.