MMsINC Database Search


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

MMsINC code: MMs00628296

Type: Neutral
Formula: C₁₅H₂₀ClNO₂

SMILES:

Clc1cc(OC(C(=O)NC2CCCCC2)C)ccc1

InChI:

InChI=1/C15H20ClNO2/c1-11(19-14-9-5-6-12(16)10-14)15(18)17-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5516 kcal/mol

Physical Properties
Molecular Weight: 281.783 g/mol	logS: -4.14047	SlogP: 3.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0586959	Sterimol/B1: 2.11486	Sterimol/B2: 2.56295	Sterimol/B3: 4.35119
Sterimol/B4: 6.3131	Sterimol/L: 16.7135

Surface and Volume Properties
Accessible surface: 534.305	Positive charged surface: 322.024	Negative charged surface: 212.281	Volume: 273.875
Hydrophobic surface: 472.618	Hydrophilic surface: 61.687

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.