PUBCHEM-ZINC05761923

MMsINC code: MMs03375236

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1CC2C(C\C(\C2)=C\CCCC(O)=O)C1\C=C\C(O)C\C=C\CC
• InChI: InChI=1/C21H32O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h3-4,7,10-11,16-20,22-23H,2,5-6,8-9,12-14H2,1H3,(H,24,25)/b4-3+,11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=59.4935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.13159
• SlogP: 3.8481
• Reactive groups: 0

Topological Properties

• Globularity: 0.0462818
• Sterimol/B1: 3.2147
• Sterimol/B2: 4.70582
• Sterimol/B3: 4.94271
• Sterimol/B4: 5.23257
• Sterimol/L: 22.3558

Surface and Volume Properties

• Accessible surface: 697.548
• Positive charged surface: 513.27
• Negative charged surface: 184.278
• Volume: 366.25
• Hydrophobic surface: 456.3
• Hydrophilic surface: 241.248

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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