MMsINC Database Search


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

MMsINC code: MMs02506155

Type: Neutral
Formula: C₁₁H₁₃F₃N₂O₆

SMILES:

FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)C(O)C1O)CO

InChI:

InChI=1/C11H13F3N2O6/c1-4-2-16(9(21)15-7(4)20)8-5(18)6(19)10(3-17,22-8)11(12,13)14/h2,5-6,8,17-19H,3H2,1H3,(H,15,20,21)/t5-,6+,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9317 kcal/mol

Physical Properties
Molecular Weight: 326.227 g/mol	logS: -0.97159	SlogP: -0.7666	Reactive groups: 0

Topological Properties
Globularity: 0.178183	Sterimol/B1: 2.43011	Sterimol/B2: 3.65778	Sterimol/B3: 4.72509
Sterimol/B4: 5.4491	Sterimol/L: 13.0232

Surface and Volume Properties
Accessible surface: 468.508	Positive charged surface: 266.495	Negative charged surface: 202.013	Volume: 243.75
Hydrophobic surface: 161.714	Hydrophilic surface: 306.794

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02506156
NCID-ZINC05843425