PUBCHEM-ZINC04532658

MMsINC code: MMs03130342

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=78.9732 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: 0.117739
• Sterimol/B1: 2.99079
• Sterimol/B2: 3.14
• Sterimol/B3: 3.80278
• Sterimol/B4: 4.2515
• Sterimol/L: 13.9397

Surface and Volume Properties

• Accessible surface: 430.927
• Positive charged surface: 337.565
• Negative charged surface: 93.3618
• Volume: 201.625
• Hydrophobic surface: 150.766
• Hydrophilic surface: 280.161

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