MMsINC Database Search


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

MMsINC code: MMs00002312

Type: Neutral
Formula: C₁₄H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1cn(C)c(C)c1C(OC)=O

InChI:

InChI=1/C14H14ClNO2/c1-9-13(14(17)18-3)12(8-16(9)2)10-4-6-11(15)7-5-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8606 kcal/mol

Physical Properties
Molecular Weight: 263.724 g/mol	logS: -3.5779	SlogP: 3.79972	Reactive groups: 0

Topological Properties
Globularity: 0.074329	Sterimol/B1: 3.16615	Sterimol/B2: 3.2303	Sterimol/B3: 5.35164
Sterimol/B4: 5.4862	Sterimol/L: 13.726

Surface and Volume Properties
Accessible surface: 493.318	Positive charged surface: 289.635	Negative charged surface: 203.683	Volume: 251.625
Hydrophobic surface: 441.438	Hydrophilic surface: 51.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.