PUBCHEM-ZINC05761831

MMsINC code: MMs03375163

• Type: Neutral
• Formula: C₂₄H₃₄O₃
• SMILES: Oc1cccc(CCCCCCC\C=C/C\C=C\C\C=C\CC)c1C(O)=O
• InChI: InChI=1/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/b4-3+,7-6+,10-9-

Potential Energy
Epot(MMFF94)=71.5858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.533 g/mol
• logS: -8.73721
• SlogP: 6.83227
• Reactive groups: 0

Topological Properties

• Globularity: 0.020854
• Sterimol/B1: 2.76977
• Sterimol/B2: 2.98338
• Sterimol/B3: 4.20991
• Sterimol/B4: 6.61794
• Sterimol/L: 25.0355

Surface and Volume Properties

• Accessible surface: 795.638
• Positive charged surface: 554.631
• Negative charged surface: 241.007
• Volume: 409.75
• Hydrophobic surface: 586.043
• Hydrophilic surface: 209.595

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0