MMsINC Database Search


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

MMsINC code: MMs02296175

Type: Ionized
Formula: C₁₁H₁₁F₃NO₂-

SMILES:

FC(F)(F)CNC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C11H12F3NO2/c12-11(13,14)7-15-9(10(16)17)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3874 kcal/mol

Physical Properties
Molecular Weight: 246.208 g/mol	logS: -2.52613	SlogP: 0.91937	Reactive groups: 0

Topological Properties
Globularity: 0.177124	Sterimol/B1: 3.32724	Sterimol/B2: 3.38594	Sterimol/B3: 4.0054
Sterimol/B4: 5.70268	Sterimol/L: 11.5171

Surface and Volume Properties
Accessible surface: 429.154	Positive charged surface: 180.001	Negative charged surface: 249.153	Volume: 207.375
Hydrophobic surface: 240.728	Hydrophilic surface: 188.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02296174
NCID-ZINC01658236