MMsINC Database Search


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

MMsINC code: MMs01289730

Type: Neutral
Formula: C₁₁H₁₀F₅NO₃

SMILES:

FC(F)(C(O)(C(N)C(O)=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C11H10F5NO3/c12-10(13,11(14,15)16)9(20,7(17)8(18)19)6-4-2-1-3-5-6/h1-5,7,20H,17H2,(H,18,19)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.286 kcal/mol

Physical Properties
Molecular Weight: 299.195 g/mol	logS: -2.62943	SlogP: 2.635	Reactive groups: 0

Topological Properties
Globularity: 0.227874	Sterimol/B1: 3.31994	Sterimol/B2: 3.66064	Sterimol/B3: 3.70746
Sterimol/B4: 5.8611	Sterimol/L: 11.9496

Surface and Volume Properties
Accessible surface: 408.666	Positive charged surface: 187.387	Negative charged surface: 221.279	Volume: 215.5
Hydrophobic surface: 153.381	Hydrophilic surface: 255.285

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01289731
ENAMINE-ZINC03074419