PUBCHEM-ZINC05964154

MMsINC code: MMs03464503

• Type: Neutral
• Formula: C₂₂H₃₀O
• SMILES: O=C\C=C/C=C(/C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C
• InChI: InChI=1/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6-,11-8-,15-14+,18-10-,19-12+

Potential Energy
Epot(MMFF94)=114.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.481 g/mol
• logS: -8.76686
• SlogP: 6.2731
• Reactive groups: 1

Topological Properties

• Globularity: 0.153067
• Sterimol/B1: 2.45925
• Sterimol/B2: 4.64858
• Sterimol/B3: 5.29916
• Sterimol/B4: 6.7674
• Sterimol/L: 16.0765

Surface and Volume Properties

• Accessible surface: 624.75
• Positive charged surface: 404.469
• Negative charged surface: 220.281
• Volume: 355.5
• Hydrophobic surface: 521.015
• Hydrophilic surface: 103.735

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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