PUBCHEM-ZINC05456957

MMsINC code: MMs03275093

• Type: Neutral
• Formula: C₂₀H₂₈O
• SMILES: O=C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
• InChI: InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13-

Potential Energy
Epot(MMFF94)=98.1729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.443 g/mol
• logS: -7.63414
• SlogP: 5.7169
• Reactive groups: 1

Topological Properties

• Globularity: 0.128918
• Sterimol/B1: 2.22405
• Sterimol/B2: 2.78394
• Sterimol/B3: 6.32988
• Sterimol/B4: 6.45679
• Sterimol/L: 14.9917

Surface and Volume Properties

• Accessible surface: 575.979
• Positive charged surface: 382.175
• Negative charged surface: 193.804
• Volume: 323
• Hydrophobic surface: 474
• Hydrophilic surface: 101.979

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