MMsINC Database Search


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

MMsINC code: MMs02136719

Type: Ionized
Formula: C₁₂H₁₁F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H12F3NO4/c1-7(17)16-10(11(18)19)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,10H,6H2,1H3,(H,16,17)(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8854 kcal/mol

Physical Properties
Molecular Weight: 290.217 g/mol	logS: -3.04546	SlogP: 0.80217	Reactive groups: 0

Topological Properties
Globularity: 0.0468276	Sterimol/B1: 2.43483	Sterimol/B2: 2.52673	Sterimol/B3: 3.29945
Sterimol/B4: 7.31589	Sterimol/L: 14.393

Surface and Volume Properties
Accessible surface: 469.263	Positive charged surface: 200.733	Negative charged surface: 268.53	Volume: 234
Hydrophobic surface: 240.262	Hydrophilic surface: 229.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02136718
MAYBRIDGE-ZINC00128228