PUBCHEM-ZINC06487798

MMsINC code: MMs03762637

• Type: Neutral
• Formula: C₁₉H₂₂O₈
• SMILES: O1C(C\C=C/C(=O)C2OC2CC(O)C(O)c2c(C1=O)c(O)cc(OC)c2)C
• InChI: InChI=1/C19H22O8/c1-9-4-3-5-12(20)18-15(27-18)8-14(22)17(23)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14+,15+,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=136.159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.377 g/mol
• logS: -2.71191
• SlogP: 1.1224
• Reactive groups: 1

Topological Properties

• Globularity: 0.118879
• Sterimol/B1: 1.969
• Sterimol/B2: 3.55292
• Sterimol/B3: 4.26918
• Sterimol/B4: 9.78327
• Sterimol/L: 14.7373

Surface and Volume Properties

• Accessible surface: 556.279
• Positive charged surface: 398.775
• Negative charged surface: 157.504
• Volume: 338.375
• Hydrophobic surface: 369.894
• Hydrophilic surface: 186.385

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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