NCID-ZINC05438179

MMsINC code: MMs02462398

• Type: Neutral
• Formula: C₂₀H₂₄O₆
• SMILES: O1C2CC(=O)C(C3C2(C2C4(CC(CC2)C(C)C4=O)C1=O)COC3=O)(C)C
• InChI: InChI=1/C20H24O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-11,13-14H,4-8H2,1-3H3/t9-,10-,11-,13+,14-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=178.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.406 g/mol
• logS: -2.78813
• SlogP: 1.6917
• Reactive groups: 0

Topological Properties

• Globularity: 0.224768
• Sterimol/B1: 3.00914
• Sterimol/B2: 3.77322
• Sterimol/B3: 4.99642
• Sterimol/B4: 6.07333
• Sterimol/L: 12.7563

Surface and Volume Properties

• Accessible surface: 500.802
• Positive charged surface: 291.384
• Negative charged surface: 209.418
• Volume: 316.375
• Hydrophobic surface: 297.721
• Hydrophilic surface: 203.081

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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