PUBCHEM-ZINC03870645

MMsINC code: MMs03079769

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: O=C/1C=CC(C\C=C/CCCC(O)=O)\C\1=C\C=C\CCCCC
• InChI: InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13-/t17-/m1/s1

Potential Energy
Epot(MMFF94)=42.5529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -5.96584
• SlogP: 5.0056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0416819
• Sterimol/B1: 3.91592
• Sterimol/B2: 3.99306
• Sterimol/B3: 4.94978
• Sterimol/B4: 6.16779
• Sterimol/L: 20.7362

Surface and Volume Properties

• Accessible surface: 664.342
• Positive charged surface: 450.398
• Negative charged surface: 213.944
• Volume: 344.75
• Hydrophobic surface: 462.575
• Hydrophilic surface: 201.767

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0