PUBCHEM-ZINC06067917

MMsINC code: MMs03520883

• Type: Neutral
• Formula: C₂₂H₃₀O₂
• SMILES: O=C1CCC2(C3C(C4CCC(C(O)C#C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C22H30O2/c1-4-20(24)19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h1,13,16-20,24H,5-12H2,2-3H3/t16-,17-,18-,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=142.501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.48 g/mol
• logS: -6.71285
• SlogP: 4.12861
• Reactive groups: 1

Topological Properties

• Globularity: 0.124416
• Sterimol/B1: 2.54471
• Sterimol/B2: 3.57904
• Sterimol/B3: 4.85655
• Sterimol/B4: 5.06661
• Sterimol/L: 17.1793

Surface and Volume Properties

• Accessible surface: 536.431
• Positive charged surface: 335.036
• Negative charged surface: 201.395
• Volume: 337.5
• Hydrophobic surface: 430.092
• Hydrophilic surface: 106.339

Pharmacophoric Properties

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