PUBCHEM-ZINC05884098

MMsINC code: MMs03427861

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1C(O)=O
• InChI: InChI=1/C11H19NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h5-10,13,15-17H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=91.1449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.5506
• SlogP: -3.1918
• Reactive groups: 0

Topological Properties

• Globularity: 0.195188
• Sterimol/B1: 2.34039
• Sterimol/B2: 2.96355
• Sterimol/B3: 4.21986
• Sterimol/B4: 9.34113
• Sterimol/L: 12.8071

Surface and Volume Properties

• Accessible surface: 490.747
• Positive charged surface: 348.829
• Negative charged surface: 141.918
• Volume: 246.375
• Hydrophobic surface: 214.332
• Hydrophilic surface: 276.415

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0