MMsINC Database Search


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

MMsINC code: MMs02991114

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

ClCCCC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C12H16ClNO2/c1-2-16-11-7-5-10(6-8-11)14-12(15)4-3-9-13/h5-8H,2-4,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6383 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.81353	SlogP: 3.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0204867	Sterimol/B1: 2.67166	Sterimol/B2: 2.94192	Sterimol/B3: 3.32968
Sterimol/B4: 4.39664	Sterimol/L: 17.8156

Surface and Volume Properties
Accessible surface: 494.089	Positive charged surface: 308.098	Negative charged surface: 185.991	Volume: 233
Hydrophobic surface: 347.662	Hydrophilic surface: 146.427

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.