MMsINC Database Search


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

MMsINC code: MMs02100221

Type: Neutral
Formula: C₁₃H₁₂ClNO₂

SMILES:

Clc1c2cc(ccc2ncc1C(OCC)=O)C

InChI:

InChI=1/C13H12ClNO2/c1-3-17-13(16)10-7-15-11-5-4-8(2)6-9(11)12(10)14/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0308 kcal/mol

Physical Properties
Molecular Weight: 249.697 g/mol	logS: -3.89057	SlogP: 3.37332	Reactive groups: 0

Topological Properties
Globularity: 0.0107812	Sterimol/B1: 2.3753	Sterimol/B2: 2.51183	Sterimol/B3: 4.097
Sterimol/B4: 4.98777	Sterimol/L: 15.6322

Surface and Volume Properties
Accessible surface: 465.417	Positive charged surface: 281.244	Negative charged surface: 178.477	Volume: 228.625
Hydrophobic surface: 391.17	Hydrophilic surface: 74.247

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.