PUBCHEM-ZINC04523474

MMsINC code: MMs03128137

• 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)=57.3701 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: 0.0715417
• Sterimol/B1: 3.63126
• Sterimol/B2: 4.13242
• Sterimol/B3: 4.15584
• Sterimol/B4: 4.41112
• Sterimol/L: 17.3356

Surface and Volume Properties

• Accessible surface: 553.041
• Positive charged surface: 445.994
• Negative charged surface: 107.047
• Volume: 273.75
• Hydrophobic surface: 273.868
• Hydrophilic surface: 279.173

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