PUBCHEM-ZINC02572081

MMsINC code: MMs02903061

• Type: Neutral
• Formula: C₁₂H₂₄N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC(=O)CCCCCN
• InChI: InChI=1/C12H24N2O6/c13-5-3-1-2-4-8(16)14-12-11(19)10(18)9(17)7(6-15)20-12/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)/t7-,9+,10+,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=50.6177 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: 0.0370357
• Sterimol/B1: 2.62948
• Sterimol/B2: 3.63213
• Sterimol/B3: 4.29329
• Sterimol/B4: 5.94719
• Sterimol/L: 17.2809

Surface and Volume Properties

• Accessible surface: 555.831
• Positive charged surface: 440.786
• Negative charged surface: 115.045
• Volume: 270.375
• Hydrophobic surface: 274.713
• Hydrophilic surface: 281.118

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