MMsINC Database Search


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

MMsINC code: MMs00627894

Type: Neutral
Formula: C₁₅H₁₀F₃NO

SMILES:

Fc1cc(F)ccc1NC(=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C15H10F3NO/c16-11-4-1-10(2-5-11)3-8-15(20)19-14-7-6-12(17)9-13(14)18/h1-9H,(H,19,20)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8659 kcal/mol

Physical Properties
Molecular Weight: 277.245 g/mol	logS: -4.74563	SlogP: 3.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0092799	Sterimol/B1: 2.23903	Sterimol/B2: 2.50797	Sterimol/B3: 2.90842
Sterimol/B4: 5.33995	Sterimol/L: 17.0325

Surface and Volume Properties
Accessible surface: 483.478	Positive charged surface: 216.338	Negative charged surface: 267.14	Volume: 239.625
Hydrophobic surface: 441.431	Hydrophilic surface: 42.047

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.