MMsINC Database Search


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

MMsINC code: MMs03071069

Type: Ionized
Formula: C₁₉H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc2c(ccc(C)c2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H14F3NO2/c1-10-6-7-14-15(18(24)25)9-16(23-17(14)11(10)2)12-4-3-5-13(8-12)19(20,21)22/h3-9H,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7792 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -6.28939	SlogP: 4.21244	Reactive groups: 0

Topological Properties
Globularity: 0.0342368	Sterimol/B1: 2.54221	Sterimol/B2: 2.71257	Sterimol/B3: 3.47058
Sterimol/B4: 8.58151	Sterimol/L: 14.5561

Surface and Volume Properties
Accessible surface: 549.43	Positive charged surface: 222.644	Negative charged surface: 316.736	Volume: 298.875
Hydrophobic surface: 349.956	Hydrophilic surface: 199.474

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:

MMs03071068
PUBCHEM-ZINC03756374