PUBCHEM-ZINC06363297

MMsINC code: MMs03687523

• Type: Neutral
• Formula: C₉H₁₆N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC(=O)NC(=O)C
• InChI: InChI=1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5+,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=55.1391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.234 g/mol
• logS: 0.63895
• SlogP: -3.368
• Reactive groups: 0

Topological Properties

• Globularity: 0.0822148
• Sterimol/B1: 2.87845
• Sterimol/B2: 3.48168
• Sterimol/B3: 4.94464
• Sterimol/B4: 5.32613
• Sterimol/L: 13.5308

Surface and Volume Properties

• Accessible surface: 473.282
• Positive charged surface: 339.343
• Negative charged surface: 133.939
• Volume: 219.25
• Hydrophobic surface: 199.44
• Hydrophilic surface: 273.842

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