MMsINC Database Search


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

MMsINC code: MMs00629472

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C16H16ClNO/c1-2-12-4-3-5-15(10-12)18-16(19)11-13-6-8-14(17)9-7-13/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4166 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -5.13977	SlogP: 4.08354	Reactive groups: 0

Topological Properties
Globularity: 0.0575141	Sterimol/B1: 3.1079	Sterimol/B2: 3.19385	Sterimol/B3: 4.20628
Sterimol/B4: 5.29241	Sterimol/L: 17.574

Surface and Volume Properties
Accessible surface: 524.698	Positive charged surface: 291.821	Negative charged surface: 232.877	Volume: 269.5
Hydrophobic surface: 463.66	Hydrophilic surface: 61.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.