MMsINC Database Search


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

MMsINC code: MMs02765973

Type: Neutral
Formula: C₁₃H₁₂ClNO

SMILES:

Clc1cc(N)ccc1OCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1754 kcal/mol

Physical Properties
Molecular Weight: 233.698 g/mol	logS: -3.65833	SlogP: 3.7676	Reactive groups: 0

Topological Properties
Globularity: 0.0700274	Sterimol/B1: 3.61691	Sterimol/B2: 3.62166	Sterimol/B3: 3.88461
Sterimol/B4: 4.76737	Sterimol/L: 14.905

Surface and Volume Properties
Accessible surface: 461.089	Positive charged surface: 240.275	Negative charged surface: 220.814	Volume: 221.625
Hydrophobic surface: 395.032	Hydrophilic surface: 66.057

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.