MMsINC Database Search


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

MMsINC code: MMs02547140

Type: Tautomer
Formula: C₁₁H₁₂F₃N

SMILES:

FC(F)(F)c1ccccc1C1NCCC1

InChI:

InChI=1/C11H12F3N/c12-11(13,14)9-5-2-1-4-8(9)10-6-3-7-15-10/h1-2,4-5,10,15H,3,6-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.812 kcal/mol

Physical Properties
Molecular Weight: 215.218 g/mol	logS: -2.73431	SlogP: 3.5369	Reactive groups: 0

Topological Properties
Globularity: 0.133806	Sterimol/B1: 2.52792	Sterimol/B2: 3.03823	Sterimol/B3: 3.32708
Sterimol/B4: 6.39164	Sterimol/L: 10.8907

Surface and Volume Properties
Accessible surface: 383.366	Positive charged surface: 213.947	Negative charged surface: 169.419	Volume: 188.375
Hydrophobic surface: 277.28	Hydrophilic surface: 106.086

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

Parent related molecule:

MMs02547139
OAKWOOD-ZINC02583833