PUBCHEM-ZINC05434450

MMsINC code: MMs03268931

• Type: Neutral
• Formula: C₁₁H₁₉NO₈
• SMILES: O1C(CC(O)CO)C(NC(=O)C)C(O)CC1(O)C(O)=O
• InChI: InChI=1/C11H19NO8/c1-5(14)12-9-7(16)3-11(19,10(17)18)20-8(9)2-6(15)4-13/h6-9,13,15-16,19H,2-4H2,1H3,(H,12,14)(H,17,18)/t6-,7-,8-,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=68.0606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.272 g/mol
• logS: 0.29287
• SlogP: -2.8426
• Reactive groups: 0

Topological Properties

• Globularity: 0.131075
• Sterimol/B1: 2.1893
• Sterimol/B2: 3.29102
• Sterimol/B3: 3.30313
• Sterimol/B4: 10.6859
• Sterimol/L: 12.4829

Surface and Volume Properties

• Accessible surface: 502.719
• Positive charged surface: 345.282
• Negative charged surface: 157.437
• Volume: 251.625
• Hydrophobic surface: 211.721
• Hydrophilic surface: 290.998

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0