PUBCHEM-ZINC04134471

MMsINC code: MMs03093559

• Type: Neutral
• Formula: C₉H₁₆N₂O₈
• SMILES: O1C(NC(OC)=O)(C(=O)N)C(O)C(O)C(O)C1CO
• InChI: InChI=1/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1

Potential Energy
Epot(MMFF94)=85.7911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.233 g/mol
• logS: 0.34423
• SlogP: -4.0022
• Reactive groups: 0

Topological Properties

• Globularity: 0.153116
• Sterimol/B1: 2.94898
• Sterimol/B2: 4.43516
• Sterimol/B3: 4.90884
• Sterimol/B4: 5.60011
• Sterimol/L: 12.8707

Surface and Volume Properties

• Accessible surface: 456.425
• Positive charged surface: 351.471
• Negative charged surface: 104.954
• Volume: 224.75
• Hydrophobic surface: 172.044
• Hydrophilic surface: 284.381

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