PUBCHEM-ZINC05113887

MMsINC code: MMs03201985

• Type: Neutral
• Formula: C₁₂H₂₄N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(CCC(N)C(O)=O)CN
• InChI: InChI=1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5-,6+,7-,8+,9+,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=93.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.33 g/mol
• logS: 1.12267
• SlogP: -3.6777
• Reactive groups: 0

Topological Properties

• Globularity: 0.217088
• Sterimol/B1: 3.24279
• Sterimol/B2: 4.53643
• Sterimol/B3: 4.95343
• Sterimol/B4: 6.34536
• Sterimol/L: 12.9235

Surface and Volume Properties

• Accessible surface: 553.33
• Positive charged surface: 430.906
• Negative charged surface: 122.424
• Volume: 288.25
• Hydrophobic surface: 197.591
• Hydrophilic surface: 355.739

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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