PUBCHEM-ZINC06485455

MMsINC code: MMs03761599

• Type: Neutral
• Formula: C₁₁H₁₈N₂O₆
• SMILES: O1C2COC1C(NC(=O)C)C(OC(C(=O)N)C)C2O
• InChI: InChI=1/C11H18N2O6/c1-4(10(12)16)18-9-7(13-5(2)14)11-17-3-6(19-11)8(9)15/h4,6-9,11,15H,3H2,1-2H3,(H2,12,16)(H,13,14)/t4-,6+,7+,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=107.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.273 g/mol
• logS: -0.78003
• SlogP: -2.1339
• Reactive groups: 0

Topological Properties

• Globularity: 0.15368
• Sterimol/B1: 1.98047
• Sterimol/B2: 3.38874
• Sterimol/B3: 4.30015
• Sterimol/B4: 6.93735
• Sterimol/L: 13.7917

Surface and Volume Properties

• Accessible surface: 463.508
• Positive charged surface: 324.379
• Negative charged surface: 139.129
• Volume: 237.875
• Hydrophobic surface: 234.484
• Hydrophilic surface: 229.024

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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