NCID-ZINC05438184

MMsINC code: MMs02462402

• Type: Neutral
• Formula: C₂₀H₂₆O₆
• SMILES: O1C2CC(O)C(C3C2(C2C4(CC(CC2)C(C)C4=O)C1=O)COC3=O)(C)C
• InChI: InChI=1/C20H26O6/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/h9-14,21H,4-8H2,1-3H3/t9-,10-,11-,12-,13+,14-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=240.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.422 g/mol
• logS: -2.89394
• SlogP: 1.4835
• Reactive groups: 0

Topological Properties

• Globularity: 0.233881
• Sterimol/B1: 2.82757
• Sterimol/B2: 3.95016
• Sterimol/B3: 5.19443
• Sterimol/B4: 5.78491
• Sterimol/L: 12.6782

Surface and Volume Properties

• Accessible surface: 498.791
• Positive charged surface: 314.165
• Negative charged surface: 184.626
• Volume: 318.375
• Hydrophobic surface: 299.21
• Hydrophilic surface: 199.581

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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