MMsINC Database Search


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

MMsINC code: MMs00159043

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccoc2C)ccc1OC

InChI:

InChI=1/C13H12ClNO3/c1-8-10(5-6-18-8)13(16)15-9-3-4-12(17-2)11(14)7-9/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8982 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -4.05158	SlogP: 3.50232	Reactive groups: 0

Topological Properties
Globularity: 0.0249595	Sterimol/B1: 2.22409	Sterimol/B2: 3.04377	Sterimol/B3: 3.84345
Sterimol/B4: 5.94099	Sterimol/L: 15.1333

Surface and Volume Properties
Accessible surface: 480.501	Positive charged surface: 254.598	Negative charged surface: 225.903	Volume: 238.375
Hydrophobic surface: 431.297	Hydrophilic surface: 49.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.