MMsINC Database Search


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

MMsINC code: MMs01510376

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-20-15-7-5-12(6-8-15)10-16(19)18-11-13-3-2-4-14(17)9-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5868 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.14505	SlogP: 3.47387	Reactive groups: 0

Topological Properties
Globularity: 0.033235	Sterimol/B1: 2.64424	Sterimol/B2: 3.90128	Sterimol/B3: 4.11226
Sterimol/B4: 4.82101	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 558.087	Positive charged surface: 327.961	Negative charged surface: 230.126	Volume: 276.75
Hydrophobic surface: 499.36	Hydrophilic surface: 58.727

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.