MMsINC Database Search


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

MMsINC code: MMs03469158

Type: Ionized
Formula: C₁₂H₁₆ClF₃N+

SMILES:

Clc1ccc(cc1C(F)(F)F)C[NH2+]CCCC

InChI:

InChI=1/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-11(13)10(7-9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9713 kcal/mol

Physical Properties
Molecular Weight: 266.714 g/mol	logS: -3.93603	SlogP: 3.8002	Reactive groups: 0

Topological Properties
Globularity: 0.068715	Sterimol/B1: 2.6029	Sterimol/B2: 3.83148	Sterimol/B3: 4.39636
Sterimol/B4: 4.73832	Sterimol/L: 15.8112

Surface and Volume Properties
Accessible surface: 486.948	Positive charged surface: 260.78	Negative charged surface: 226.168	Volume: 236.875
Hydrophobic surface: 340.426	Hydrophilic surface: 146.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03469157
PUBCHEM-ZINC05973573