MMsINC Database Search


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

MMsINC code: MMs00773700

Type: Neutral
Formula: C₁₉H₂₈ClNO₂

SMILES:

Clc1cc(C)c(OCCCC(=O)NC2CCCCCCC2)cc1

InChI:

InChI=1/C19H28ClNO2/c1-15-14-16(20)11-12-18(15)23-13-7-10-19(22)21-17-8-5-3-2-4-6-9-17/h11-12,14,17H,2-10,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.997 kcal/mol

Physical Properties
Molecular Weight: 337.891 g/mol	logS: -5.08786	SlogP: 5.03652	Reactive groups: 0

Topological Properties
Globularity: 0.0397268	Sterimol/B1: 1.97913	Sterimol/B2: 3.36055	Sterimol/B3: 4.41247
Sterimol/B4: 6.66718	Sterimol/L: 19.9262

Surface and Volume Properties
Accessible surface: 636.347	Positive charged surface: 416.179	Negative charged surface: 220.168	Volume: 338.625
Hydrophobic surface: 597.016	Hydrophilic surface: 39.331

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.