PUBCHEM-ZINC05767637

MMsINC code: MMs03380318

• Type: Neutral
• Formula: C₁₉H₂₀O₆
• SMILES: O1C23C4C(O)(CC(=CC4O)C)CCC12C(=O)c1c(cccc1O)C3O
• InChI: InChI=1/C19H20O6/c1-9-7-12(21)14-17(24,8-9)5-6-18-16(23)13-10(3-2-4-11(13)20)15(22)19(14,18)25-18/h2-4,7,12,14-15,20-22,24H,5-6,8H2,1H3/t12-,14+,15+,17+,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=137.032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.363 g/mol
• logS: -2.62979
• SlogP: 1.0772
• Reactive groups: 1

Topological Properties

• Globularity: 0.437567
• Sterimol/B1: 2.4241
• Sterimol/B2: 2.47567
• Sterimol/B3: 6.99447
• Sterimol/B4: 7.28405
• Sterimol/L: 11.3999

Surface and Volume Properties

• Accessible surface: 487.413
• Positive charged surface: 315.754
• Negative charged surface: 171.658
• Volume: 302.875
• Hydrophobic surface: 271.011
• Hydrophilic surface: 216.402

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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