PUBCHEM-ZINC03646045

MMsINC code: MMs03032842

• Type: Neutral
• Formula: C₁₁H₁₈O₁₀
• SMILES: O(C(=O)C)CC(O)C(O)C(O)C(O)C(O)CC(=O)C(O)=O
• InChI: InChI=1/C11H18O10/c1-4(12)21-3-7(15)9(17)10(18)8(16)5(13)2-6(14)11(19)20/h5,7-10,13,15-18H,2-3H2,1H3,(H,19,20)/t5-,7-,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=98.9421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.255 g/mol
• logS: 0.79752
• SlogP: -3.6022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0434637
• Sterimol/B1: 3.04778
• Sterimol/B2: 3.20774
• Sterimol/B3: 3.72225
• Sterimol/B4: 3.86802
• Sterimol/L: 19.2437

Surface and Volume Properties

• Accessible surface: 531.32
• Positive charged surface: 325.103
• Negative charged surface: 206.216
• Volume: 256
• Hydrophobic surface: 200.109
• Hydrophilic surface: 331.211

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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