PUBCHEM-ZINC05763213

MMsINC code: MMs03376479

• Type: Neutral
• Formula: C₁₂H₁₈O₁₀
• SMILES: O1C(OC(C(O)C(O)C(O)C)C=O)C(O)C(O)C=C1C(O)=O
• InChI: InChI=1/C12H18O10/c1-4(14)8(16)10(18)7(3-13)22-12-9(17)5(15)2-6(21-12)11(19)20/h2-5,7-10,12,14-18H,1H3,(H,19,20)/t4-,5-,7-,8-,9+,10-,12+/m0/s1

Potential Energy
Epot(MMFF94)=89.0574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.266 g/mol
• logS: 0.30212
• SlogP: -3.2803
• Reactive groups: 1

Topological Properties

• Globularity: 0.193968
• Sterimol/B1: 3.38391
• Sterimol/B2: 3.43194
• Sterimol/B3: 4.86152
• Sterimol/B4: 7.1018
• Sterimol/L: 13.147

Surface and Volume Properties

• Accessible surface: 524.418
• Positive charged surface: 360.74
• Negative charged surface: 163.678
• Volume: 265.75
• Hydrophobic surface: 165.948
• Hydrophilic surface: 358.47

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0