MMsINC Database Search


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

MMsINC code: MMs00532536

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O₃

SMILES:

FC(F)(F)C1(O)NC(=O)C(NC1=O)Cc1ccccc1

InChI:

InChI=1/C12H11F3N2O3/c13-12(14,15)11(20)10(19)16-8(9(18)17-11)6-7-4-2-1-3-5-7/h1-5,8,20H,6H2,(H,16,19)(H,17,18)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.808 kcal/mol

Physical Properties
Molecular Weight: 288.225 g/mol	logS: -2.8503	SlogP: 0.51447	Reactive groups: 1

Topological Properties
Globularity: 0.112184	Sterimol/B1: 3.15093	Sterimol/B2: 3.34932	Sterimol/B3: 3.98947
Sterimol/B4: 5.22774	Sterimol/L: 13.0547

Surface and Volume Properties
Accessible surface: 447.8	Positive charged surface: 194.731	Negative charged surface: 253.069	Volume: 226.5
Hydrophobic surface: 217.974	Hydrophilic surface: 229.826

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.