PUBCHEM-ZINC04523473

MMsINC code: MMs03128135

• Type: Neutral
• Formula: C₁₂H₂₄N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CCCCCN)C1O
• InChI: InChI=1/C12H24N2O6/c13-5-3-1-2-4-8(16)14-9-11(18)10(17)7(6-15)20-12(9)19/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)/t7-,9-,10+,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=63.2685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.332 g/mol
• logS: 0.69625
• SlogP: -2.5784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369946
• Sterimol/B1: 2.70969
• Sterimol/B2: 3.87058
• Sterimol/B3: 4.44584
• Sterimol/B4: 4.46042
• Sterimol/L: 18.6776

Surface and Volume Properties

• Accessible surface: 551.067
• Positive charged surface: 443.758
• Negative charged surface: 107.309
• Volume: 269.875
• Hydrophobic surface: 270.865
• Hydrophilic surface: 280.202

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: 1