PUBCHEM-ZINC04142308

MMsINC code: MMs03093731

• Type: Neutral
• Formula: C₁₁H₁₄N₂O₇
• SMILES: O1C(COC(=O)C)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C11H14N2O7/c1-5(14)19-4-6-8(16)9(17)10(20-6)13-3-2-7(15)12-11(13)18/h2-3,6,8-10,16-17H,4H2,1H3,(H,12,15,18)/t6-,8+,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=61.6772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.24 g/mol
• logS: -0.48972
• SlogP: -1.9383
• Reactive groups: 0

Topological Properties

• Globularity: 0.133913
• Sterimol/B1: 2.38108
• Sterimol/B2: 3.63086
• Sterimol/B3: 3.86317
• Sterimol/B4: 6.61462
• Sterimol/L: 14.4576

Surface and Volume Properties

• Accessible surface: 487.617
• Positive charged surface: 316.826
• Negative charged surface: 170.791
• Volume: 235.125
• Hydrophobic surface: 259.281
• Hydrophilic surface: 228.336

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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