PUBCHEM-ZINC05131860

MMsINC code: MMs03206763

• Type: Neutral
• Formula: C₈H₁₄O₈
• SMILES: O1C(O)(CC(O)=O)C(O)C(O)C(O)C1CO
• InChI: InChI=1/C8H14O8/c9-2-3-5(12)6(13)7(14)8(15,16-3)1-4(10)11/h3,5-7,9,12-15H,1-2H2,(H,10,11)/t3-,5-,6+,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=52.2188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 238.192 g/mol
• logS: 1.19696
• SlogP: -3.3765
• Reactive groups: 0

Topological Properties

• Globularity: 0.161642
• Sterimol/B1: 2.85263
• Sterimol/B2: 3.24822
• Sterimol/B3: 3.87808
• Sterimol/B4: 6.60606
• Sterimol/L: 11.2738

Surface and Volume Properties

• Accessible surface: 402.21
• Positive charged surface: 287.526
• Negative charged surface: 114.684
• Volume: 189.5
• Hydrophobic surface: 123.369
• Hydrophilic surface: 278.841

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: 1