PUBCHEM-ZINC04102239

MMsINC code: MMs03091737

• Type: Neutral
• Formula: C₁₉H₂₂O₆
• SMILES: O1C23C(C(C4OC4C2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=108.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.379 g/mol
• logS: -1.84079
• SlogP: 1.2675
• Reactive groups: 1

Topological Properties

• Globularity: 0.228262
• Sterimol/B1: 3.55637
• Sterimol/B2: 4.12561
• Sterimol/B3: 4.94269
• Sterimol/B4: 6.15482
• Sterimol/L: 12.9183

Surface and Volume Properties

• Accessible surface: 496.788
• Positive charged surface: 295.633
• Negative charged surface: 201.155
• Volume: 306.375
• Hydrophobic surface: 277.388
• Hydrophilic surface: 219.4

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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