MMsINC Database Search


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

MMsINC code: MMs03508933

Type: Neutral
Formula: C₂₁H₃₂ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CCCCCC)CCCCCC

InChI:

InChI=1/C21H32ClNO/c1-3-5-7-11-17-23(18-12-8-6-4-2)21(24)16-15-19-13-9-10-14-20(19)22/h9-10,13-16H,3-8,11-12,17-18H2,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9154 kcal/mol

Physical Properties
Molecular Weight: 349.946 g/mol	logS: -6.81441	SlogP: 6.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0502176	Sterimol/B1: 2.1602	Sterimol/B2: 3.25413	Sterimol/B3: 3.70487
Sterimol/B4: 13.0842	Sterimol/L: 18.4256

Surface and Volume Properties
Accessible surface: 706.533	Positive charged surface: 460.808	Negative charged surface: 245.725	Volume: 381.625
Hydrophobic surface: 635.886	Hydrophilic surface: 70.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.