NCID-ZINC05607907

MMsINC code: MMs02480198

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: O(C(=O)C)C1CC2=CCC3C4C\C(=C\C(O)=O)\C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C23H30O5/c1-13(24)28-16-6-8-22(2)15(12-16)4-5-17-18(22)7-9-23(3)19(17)10-14(21(23)27)11-20(25)26/h4,11,16-19H,5-10,12H2,1-3H3,(H,25,26)/b14-11+/t16-,17+,18+,19+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=125.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -4.43847
• SlogP: 4.0709
• Reactive groups: 1

Topological Properties

• Globularity: 0.0911561
• Sterimol/B1: 3.45066
• Sterimol/B2: 3.64457
• Sterimol/B3: 4.40358
• Sterimol/B4: 6.64751
• Sterimol/L: 18.536

Surface and Volume Properties

• Accessible surface: 616.18
• Positive charged surface: 400.212
• Negative charged surface: 215.968
• Volume: 373
• Hydrophobic surface: 409.493
• Hydrophilic surface: 206.687

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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