MMsINC Database Search


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

MMsINC code: MMs02351853

Type: Ionized
Formula: C₁₂H₇F₃NO₂-

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(=O)[O-])C

InChI:

InChI=1/C12H8F3NO2/c1-6-5-8(11(17)18)7-3-2-4-9(10(7)16-6)12(13,14)15/h2-5H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3435 kcal/mol

Physical Properties
Molecular Weight: 254.187 g/mol	logS: -3.57321	SlogP: 2.23702	Reactive groups: 0

Topological Properties
Globularity: 0.0362694	Sterimol/B1: 2.45976	Sterimol/B2: 2.58249	Sterimol/B3: 2.5946
Sterimol/B4: 7.52999	Sterimol/L: 10.2614

Surface and Volume Properties
Accessible surface: 408.9	Positive charged surface: 155.694	Negative charged surface: 248.036	Volume: 202.125
Hydrophobic surface: 225.829	Hydrophilic surface: 183.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02351852
NCID-ZINC01728527