IFLAB-ZINC04275833

MMsINC code: MMs02034496

• Type: Neutral
• Formula: C₁₂H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(CC)C
• InChI: InChI=1/C12H23NO6/c1-4-6(2)18-12-9(13-7(3)15)11(17)10(16)8(5-14)19-12/h6,8-12,14,16-17H,4-5H2,1-3H3,(H,13,15)/t6-,8-,9+,10+,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=82.6276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.317 g/mol
• logS: -0.33389
• SlogP: -1.2548
• Reactive groups: 0

Topological Properties

• Globularity: 0.171025
• Sterimol/B1: 2.06143
• Sterimol/B2: 3.32938
• Sterimol/B3: 4.38558
• Sterimol/B4: 8.39548
• Sterimol/L: 12.99

Surface and Volume Properties

• Accessible surface: 498.405
• Positive charged surface: 379.628
• Negative charged surface: 118.778
• Volume: 260.125
• Hydrophobic surface: 309.279
• Hydrophilic surface: 189.126

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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