PUBCHEM-ZINC04532655

MMsINC code: MMs03130336

• Type: Neutral
• Formula: C₈H₁₆N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CN)C1O
• InChI: InChI=1/C8H16N2O6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3-,5+,6+,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=84.7078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.224 g/mol
• logS: 1.18348
• SlogP: -4.1388
• Reactive groups: 0

Topological Properties

• Globularity: 0.234962
• Sterimol/B1: 2.47954
• Sterimol/B2: 2.71061
• Sterimol/B3: 4.91083
• Sterimol/B4: 5.63061
• Sterimol/L: 12.8113

Surface and Volume Properties

• Accessible surface: 425.209
• Positive charged surface: 337.473
• Negative charged surface: 87.7362
• Volume: 200.75
• Hydrophobic surface: 155.31
• Hydrophilic surface: 269.899

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