MMsINC Database Search


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

MMsINC code: MMs01488038

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1OCC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H17Cl2NO2/c19-14-8-4-9-15(20)18(14)23-11-17(22)21-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16H,3,6,10-11H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8625 kcal/mol

Physical Properties
Molecular Weight: 350.245 g/mol	logS: -5.74517	SlogP: 4.66147	Reactive groups: 0

Topological Properties
Globularity: 0.0312543	Sterimol/B1: 2.4798	Sterimol/B2: 3.11833	Sterimol/B3: 3.24017
Sterimol/B4: 7.48668	Sterimol/L: 16.4885

Surface and Volume Properties
Accessible surface: 571.658	Positive charged surface: 290.834	Negative charged surface: 280.824	Volume: 312.875
Hydrophobic surface: 529.742	Hydrophilic surface: 41.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.