PUBCHEM-ZINC05496882

MMsINC code: MMs03286592

• Type: Neutral
• Formula: C₁₂H₁₅FN₂O₆
• SMILES: FC1=CN(C2OC(C3OC(OC23)(C)C)CO)C(=O)NC1=O
• InChI: InChI=1/C12H15FN2O6/c1-12(2)20-7-6(4-16)19-10(8(7)21-12)15-3-5(13)9(17)14-11(15)18/h3,6-8,10,16H,4H2,1-2H3,(H,14,17,18)/t6-,7-,8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=51.6088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.258 g/mol
• logS: -1.81047
• SlogP: -0.3047
• Reactive groups: 0

Topological Properties

• Globularity: 0.174116
• Sterimol/B1: 2.13989
• Sterimol/B2: 2.51743
• Sterimol/B3: 4.93525
• Sterimol/B4: 8.46139
• Sterimol/L: 13.5612

Surface and Volume Properties

• Accessible surface: 485.442
• Positive charged surface: 298.703
• Negative charged surface: 186.738
• Volume: 249.5
• Hydrophobic surface: 258.089
• Hydrophilic surface: 227.353

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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