PUBCHEM-ZINC04095969

MMsINC code: MMs03089649

• Type: Neutral
• Formula: C₁₉H₂₈O
• SMILES: O=C1CC2CCC3C4CCCC4(CCC3C2(C=C1)C)C
• InChI: InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3/t13-,15+,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=100.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.432 g/mol
• logS: -7.24735
• SlogP: 4.7643
• Reactive groups: 1

Topological Properties

• Globularity: 0.270912
• Sterimol/B1: 2.52776
• Sterimol/B2: 3.47603
• Sterimol/B3: 5.14873
• Sterimol/B4: 5.9017
• Sterimol/L: 12.5946

Surface and Volume Properties

• Accessible surface: 468.298
• Positive charged surface: 331.116
• Negative charged surface: 137.183
• Volume: 290.25
• Hydrophobic surface: 387.909
• Hydrophilic surface: 80.389

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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