MMsINC Database Search


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

MMsINC code: MMs00628060

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1ccc(NC(=O)c2ccoc2C)cc1

InChI:

InChI=1/C12H10ClNO2/c1-8-11(6-7-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7919 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -4.0012	SlogP: 3.49372	Reactive groups: 0

Topological Properties
Globularity: 0.0295973	Sterimol/B1: 2.0584	Sterimol/B2: 2.10597	Sterimol/B3: 3.09944
Sterimol/B4: 5.98748	Sterimol/L: 14.1227

Surface and Volume Properties
Accessible surface: 437.645	Positive charged surface: 192.057	Negative charged surface: 245.588	Volume: 213.125
Hydrophobic surface: 394.671	Hydrophilic surface: 42.974

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.