PUBCHEM-ZINC05641251

MMsINC code: MMs03332432

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O1C(CO)C(OC(C(O)=O)C)C(O)C(NC(=O)C)C1O
• InChI: InChI=1/C11H19NO8/c1-4(10(16)17)19-9-6(3-13)20-11(18)7(8(9)15)12-5(2)14/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6+,7+,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=65.1345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.19925
• SlogP: -2.5802
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968326
• Sterimol/B1: 2.44612
• Sterimol/B2: 4.6423
• Sterimol/B3: 4.73285
• Sterimol/B4: 6.33406
• Sterimol/L: 13.357

Surface and Volume Properties

• Accessible surface: 501.929
• Positive charged surface: 337.645
• Negative charged surface: 164.284
• Volume: 250.625
• Hydrophobic surface: 215.051
• Hydrophilic surface: 286.878

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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