NCID-ZINC05664434

MMsINC code: MMs02485149

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O1C2CC(=O)C3(C(C(O)C(=O)C45C3CCC(C4)C(=C)C5OC(=O)C)C2(C)C)C1
• InChI: InChI=1/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13+,15-,16+,17+,19+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=135.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -2.74955
• SlogP: 1.8346
• Reactive groups: 0

Topological Properties

• Globularity: 0.234058
• Sterimol/B1: 2.12633
• Sterimol/B2: 4.60614
• Sterimol/B3: 4.66733
• Sterimol/B4: 8.93466
• Sterimol/L: 13.1479

Surface and Volume Properties

• Accessible surface: 541.193
• Positive charged surface: 357.464
• Negative charged surface: 183.729
• Volume: 356.125
• Hydrophobic surface: 397.72
• Hydrophilic surface: 143.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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