PUBCHEM-ZINC05167484

MMsINC code: MMs03219721

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1NC(=O)C
• InChI: InChI=1/C10H18N2O6/c1-4(14)11-7-9(17)8(16)6(3-13)18-10(7)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=50.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.262 g/mol
• logS: 0.48501
• SlogP: -2.9338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819236
• Sterimol/B1: 2.96343
• Sterimol/B2: 3.22417
• Sterimol/B3: 3.28146
• Sterimol/B4: 7.54286
• Sterimol/L: 12.1062

Surface and Volume Properties

• Accessible surface: 470.947
• Positive charged surface: 321.884
• Negative charged surface: 149.063
• Volume: 232.25
• Hydrophobic surface: 253.508
• Hydrophilic surface: 217.439

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1