PUBCHEM-ZINC05497173

MMsINC code: MMs03286761

• Type: Neutral
• Formula: C₁₆H₂₀O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2OC(C)(C)C(O)c2ccc1
• InChI: InChI=1/C16H20O9/c1-16(2)13(20)6-4-3-5-7(11(6)25-16)23-15-10(19)8(17)9(18)12(24-15)14(21)22/h3-5,8-10,12-13,15,17-20H,1-2H3,(H,21,22)/t8-,9-,10+,12-,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=130.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.327 g/mol
• logS: -1.62035
• SlogP: -0.7425
• Reactive groups: 0

Topological Properties

• Globularity: 0.102143
• Sterimol/B1: 2.04827
• Sterimol/B2: 4.46824
• Sterimol/B3: 5.22373
• Sterimol/B4: 5.44751
• Sterimol/L: 14.9767

Surface and Volume Properties

• Accessible surface: 570.464
• Positive charged surface: 371.187
• Negative charged surface: 199.277
• Volume: 302.875
• Hydrophobic surface: 270.762
• Hydrophilic surface: 299.702

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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