MMsINC Database Search


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

MMsINC code: MMs02672811

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1cc(C)c(cc1)C(=O)N1CCOCC1

InChI:

InChI=1/C12H14ClNO2/c1-9-8-10(13)2-3-11(9)12(15)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3509 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.92471	SlogP: 2.12082	Reactive groups: 0

Topological Properties
Globularity: 0.150308	Sterimol/B1: 2.13092	Sterimol/B2: 3.15088	Sterimol/B3: 3.83211
Sterimol/B4: 6.53738	Sterimol/L: 13.2232

Surface and Volume Properties
Accessible surface: 432.154	Positive charged surface: 266.298	Negative charged surface: 165.857	Volume: 221.75
Hydrophobic surface: 394.203	Hydrophilic surface: 37.951

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.