PUBCHEM-ZINC05977455

MMsINC code: MMs03472877

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: O=C1CCC(\C=C\C(O)C\C=C\CC)=C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H28O4/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/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3+,7-4-,14-12+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=45.6897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -3.48961
• SlogP: 4.1205
• Reactive groups: 1

Topological Properties

• Globularity: 0.0413356
• Sterimol/B1: 2.56641
• Sterimol/B2: 2.96806
• Sterimol/B3: 4.1562
• Sterimol/B4: 10.3002
• Sterimol/L: 18.5132

Surface and Volume Properties

• Accessible surface: 674.276
• Positive charged surface: 459.421
• Negative charged surface: 214.855
• Volume: 350.875
• Hydrophobic surface: 437.462
• Hydrophilic surface: 236.814

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1