PUBCHEM-ZINC06499688

MMsINC code: MMs03769128

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₈
• SMILES: O1CC\C(=C\C=O)\C2(O)NC(=O)C1(NC2=O)C(O)C(O)(CO)C
• InChI: InChI=1/C13H18N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17-18,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/b7-2+/t8-,11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=176.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.293 g/mol
• logS: -0.43485
• SlogP: -3.7329
• Reactive groups: 1

Topological Properties

• Globularity: 0.141783
• Sterimol/B1: 2.75157
• Sterimol/B2: 3.18594
• Sterimol/B3: 5.21349
• Sterimol/B4: 5.50082
• Sterimol/L: 15.0084

Surface and Volume Properties

• Accessible surface: 479.518
• Positive charged surface: 298.105
• Negative charged surface: 181.413
• Volume: 269.75
• Hydrophobic surface: 161.865
• Hydrophilic surface: 317.653

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0