PUBCHEM-ZINC05978182

MMsINC code: MMs03473523

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+/t16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=29.9652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -3.33484
• SlogP: 4.2803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377687
• Sterimol/B1: 3.09875
• Sterimol/B2: 3.8647
• Sterimol/B3: 4.75168
• Sterimol/B4: 8.24543
• Sterimol/L: 20.7064

Surface and Volume Properties

• Accessible surface: 699.734
• Positive charged surface: 501.395
• Negative charged surface: 198.339
• Volume: 360.25
• Hydrophobic surface: 478.565
• Hydrophilic surface: 221.169

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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