PUBCHEM-ZINC06761420

MMsINC code: MMs03854752

• Type: Neutral
• Formula: C₉H₁₆N₂O₇
• SMILES: O1C(NC(=O)C)(C(=O)N)C(O)C(O)C(O)C1CO
• InChI: InChI=1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5+,6+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=97.4693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.234 g/mol
• logS: 0.41369
• SlogP: -4.2221
• Reactive groups: 0

Topological Properties

• Globularity: 0.363285
• Sterimol/B1: 2.22673
• Sterimol/B2: 2.85131
• Sterimol/B3: 6.0492
• Sterimol/B4: 6.82273
• Sterimol/L: 9.7123

Surface and Volume Properties

• Accessible surface: 435.334
• Positive charged surface: 301.801
• Negative charged surface: 133.532
• Volume: 217.625
• Hydrophobic surface: 162.795
• Hydrophilic surface: 272.539

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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