MMsINC Database Search


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

MMsINC code: MMs00732618

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccccc1C1CC(=O)Nc2c1ccc(C)c2C

InChI:

InChI=1/C17H16ClNO/c1-10-7-8-13-14(12-5-3-4-6-15(12)18)9-16(20)19-17(13)11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1577 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.6639	SlogP: 4.43094	Reactive groups: 0

Topological Properties
Globularity: 0.225524	Sterimol/B1: 3.30211	Sterimol/B2: 3.45214	Sterimol/B3: 5.20657
Sterimol/B4: 6.21783	Sterimol/L: 12.6501

Surface and Volume Properties
Accessible surface: 489.259	Positive charged surface: 246.635	Negative charged surface: 242.624	Volume: 269.375
Hydrophobic surface: 437.115	Hydrophilic surface: 52.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.