MMsINC Database Search


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

MMsINC code: MMs00696276

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO2/c19-16-8-10-17(11-9-16)22-14-4-7-18(21)20-13-12-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2645 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.25518	SlogP: 3.85787	Reactive groups: 0

Topological Properties
Globularity: 0.0251673	Sterimol/B1: 3.3093	Sterimol/B2: 3.61704	Sterimol/B3: 3.62053
Sterimol/B4: 4.47542	Sterimol/L: 22.2945

Surface and Volume Properties
Accessible surface: 621.631	Positive charged surface: 355.759	Negative charged surface: 265.873	Volume: 310.625
Hydrophobic surface: 566.938	Hydrophilic surface: 54.693

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.