PUBCHEM-ZINC06021122

MMsINC code: MMs03496353

• Type: Neutral
• Formula: C₁₂H₂₀N₂O₈
• SMILES: OC(C(NC(=O)C)C(O)CC(=O)C(O)=O)C(NC=O)C(O)C
• InChI: InChI=1/C12H20N2O8/c1-5(16)9(13-4-15)11(20)10(14-6(2)17)7(18)3-8(19)12(21)22/h4-5,7,9-11,16,18,20H,3H2,1-2H3,(H,13,15)(H,14,17)(H,21,22)/t5-,7-,9-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=93.8118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.298 g/mol
• logS: 0.23198
• SlogP: -3.2479
• Reactive groups: 0

Topological Properties

• Globularity: 0.155985
• Sterimol/B1: 3.72696
• Sterimol/B2: 3.81527
• Sterimol/B3: 4.83227
• Sterimol/B4: 5.84772
• Sterimol/L: 15.6751

Surface and Volume Properties

• Accessible surface: 521.532
• Positive charged surface: 328.478
• Negative charged surface: 193.054
• Volume: 273.5
• Hydrophobic surface: 199.933
• Hydrophilic surface: 321.599

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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