MMsINC Database Search


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

MMsINC code: MMs00102895

Type: Neutral
Formula: C₁₃H₁₂ClNO

SMILES:

Clc1cc(C(O)c2ccccc2)c(N)cc1

InChI:

InChI=1/C13H12ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,13,16H,15H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4872 kcal/mol

Physical Properties
Molecular Weight: 233.698 g/mol	logS: -3.37897	SlogP: 3.0994	Reactive groups: 0

Topological Properties
Globularity: 0.181659	Sterimol/B1: 2.11607	Sterimol/B2: 4.61873	Sterimol/B3: 4.66287
Sterimol/B4: 5.11145	Sterimol/L: 11.7114

Surface and Volume Properties
Accessible surface: 428.805	Positive charged surface: 200.337	Negative charged surface: 228.468	Volume: 218.125
Hydrophobic surface: 352.508	Hydrophilic surface: 76.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.