PUBCHEM-ZINC06521198

MMsINC code: MMs03779601

• Type: Neutral
• Formula: C₁₀H₁₂F₂N₂O₅
• SMILES: FC1(F)C(O)C(OC1N1C=C(C)C(=O)NC1=O)CO
• InChI: InChI=1/C10H12F2N2O5/c1-4-2-14(9(18)13-7(4)17)8-10(11,12)6(16)5(3-15)19-8/h2,5-6,8,15-16H,3H2,1H3,(H,13,17,18)/t5-,6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=46.2486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.211 g/mol
• logS: -0.79448
• SlogP: -0.4247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697187
• Sterimol/B1: 2.70509
• Sterimol/B2: 2.76168
• Sterimol/B3: 3.49176
• Sterimol/B4: 6.59077
• Sterimol/L: 12.24

Surface and Volume Properties

• Accessible surface: 441.06
• Positive charged surface: 264.611
• Negative charged surface: 176.449
• Volume: 215.25
• Hydrophobic surface: 188.078
• Hydrophilic surface: 252.982

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1