MMsINC Database Search


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

MMsINC code: MMs01421468

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-2-10-21-16-8-6-14(7-9-16)17(20)19-12-13-4-3-5-15(18)11-13/h3-9,11H,2,10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8977 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.61256	SlogP: 4.3252	Reactive groups: 0

Topological Properties
Globularity: 0.0428519	Sterimol/B1: 2.49075	Sterimol/B2: 3.6788	Sterimol/B3: 4.6763
Sterimol/B4: 7.435	Sterimol/L: 17.0616

Surface and Volume Properties
Accessible surface: 583.107	Positive charged surface: 321.654	Negative charged surface: 261.453	Volume: 297
Hydrophobic surface: 508.059	Hydrophilic surface: 75.048

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.