MMsINC Database Search


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

MMsINC code: MMs00087071

Type: Neutral
Formula: C₁₃H₈F₃NO

SMILES:

Fc1ccccc1C(=O)Nc1cc(F)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9799 kcal/mol

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

Topological Properties
Globularity: 0.0181032	Sterimol/B1: 2.18045	Sterimol/B2: 2.47387	Sterimol/B3: 2.85526
Sterimol/B4: 5.21446	Sterimol/L: 14.5223

Surface and Volume Properties
Accessible surface: 427.732	Positive charged surface: 195.552	Negative charged surface: 232.18	Volume: 210.125
Hydrophobic surface: 394.317	Hydrophilic surface: 33.415

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.