PUBCHEM-ZINC05999168

MMsINC code: MMs03483245

• Type: Neutral
• Formula: C₁₆H₁₈O₁₀
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1OC)\C=C\C(O)=O
• InChI: InChI=1/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=117.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.31 g/mol
• logS: -1.52129
• SlogP: -0.936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608104
• Sterimol/B1: 2.48864
• Sterimol/B2: 3.0195
• Sterimol/B3: 4.29073
• Sterimol/B4: 9.53889
• Sterimol/L: 16.0154

Surface and Volume Properties

• Accessible surface: 598.786
• Positive charged surface: 374.895
• Negative charged surface: 223.891
• Volume: 307
• Hydrophobic surface: 275.693
• Hydrophilic surface: 323.093

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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: 0
• Oprea's lead like rule: 1