PUBCHEM-ZINC05639637

MMsINC code: MMs03331868

• Type: Neutral
• Formula: C₁₆H₂₀O₁₀
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1OC)CCC(O)=O
• InChI: InChI=1/C16H20O10/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/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=106.316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.326 g/mol
• logS: -0.95886
• SlogP: -1.01663
• Reactive groups: 0

Topological Properties

• Globularity: 0.07696
• Sterimol/B1: 2.52503
• Sterimol/B2: 2.78485
• Sterimol/B3: 4.83596
• Sterimol/B4: 8.87928
• Sterimol/L: 16.6651

Surface and Volume Properties

• Accessible surface: 604.466
• Positive charged surface: 407.108
• Negative charged surface: 197.358
• Volume: 313.625
• Hydrophobic surface: 284.908
• Hydrophilic surface: 319.558

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