NCID-ZINC04098157

MMsINC code: MMs02382687

• Type: Neutral
• Formula: C₂₀H₂₄O₆
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)C1(C(C=CC1=O)C(C)C2O)C
• InChI: InChI=1/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,15+,16-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=127.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.406 g/mol
• logS: -2.71218
• SlogP: 1.7342
• Reactive groups: 1

Topological Properties

• Globularity: 0.308429
• Sterimol/B1: 4.92855
• Sterimol/B2: 5.21703
• Sterimol/B3: 5.54749
• Sterimol/B4: 5.7561
• Sterimol/L: 13.9468

Surface and Volume Properties

• Accessible surface: 552.953
• Positive charged surface: 305.966
• Negative charged surface: 246.987
• Volume: 339
• Hydrophobic surface: 323.736
• Hydrophilic surface: 229.217

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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