MMsINC Database Search


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

MMsINC code: MMs01176843

Type: Neutral
Formula: C₂₅H₂₄ClNO₂

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H24ClNO2/c26-23-14-8-7-13-22(23)24(28)27-17-15-21(16-18-27)25(29,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,29H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.554 kcal/mol

Physical Properties
Molecular Weight: 405.925 g/mol	logS: -6.12128	SlogP: 5.4398	Reactive groups: 0

Topological Properties
Globularity: 0.126827	Sterimol/B1: 2.51211	Sterimol/B2: 3.5026	Sterimol/B3: 4.9639
Sterimol/B4: 8.89243	Sterimol/L: 16.3066

Surface and Volume Properties
Accessible surface: 643.568	Positive charged surface: 348.073	Negative charged surface: 295.494	Volume: 391.75
Hydrophobic surface: 596.942	Hydrophilic surface: 46.626

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.