MMsINC Database Search


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MMsINC code: MMs01448236

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

Fc1ccc(F)cc1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C13H8F3NO/c14-9-3-1-8(2-4-9)13(18)17-12-7-10(15)5-6-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2011 kcal/mol

Physical Properties
Molecular Weight: 251.207 g/mol	logS: -4.23981	SlogP: 3.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0148374	Sterimol/B1: 2.15741	Sterimol/B2: 2.61161	Sterimol/B3: 2.87135
Sterimol/B4: 5.28737	Sterimol/L: 14.5267

Surface and Volume Properties
Accessible surface: 426.071	Positive charged surface: 188.423	Negative charged surface: 237.648	Volume: 208
Hydrophobic surface: 392.276	Hydrophilic surface: 33.795

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

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Ions/Tautomers related molecules: no related molecules available.