PUBCHEM-ZINC05651346

MMsINC code: MMs03337578

• Type: Neutral
• Formula: C₂₂H₂₈O₂
• SMILES: OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)C(CC12CC)=C)C#C
• InChI: InChI=1/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19+,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=131.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.464 g/mol
• logS: -5.04707
• SlogP: 4.04871
• Reactive groups: 1

Topological Properties

• Globularity: 0.15663
• Sterimol/B1: 2.54206
• Sterimol/B2: 2.95629
• Sterimol/B3: 5.43587
• Sterimol/B4: 6.42614
• Sterimol/L: 15.3352

Surface and Volume Properties

• Accessible surface: 534.685
• Positive charged surface: 344.104
• Negative charged surface: 190.581
• Volume: 336.375
• Hydrophobic surface: 412.718
• Hydrophilic surface: 121.967

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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