PUBCHEM-ZINC06020576

MMsINC code: MMs03495667

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O=C1CCC(\C=C\C(O)CCCC(O)C)=C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11,13,15,17,21-22H,3,5-10,12,14H2,1H3,(H,24,25)/b4-2+,13-11+/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=26.0784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -2.68237
• SlogP: 3.3153
• Reactive groups: 1

Topological Properties

• Globularity: 0.0336472
• Sterimol/B1: 3.41462
• Sterimol/B2: 3.70739
• Sterimol/B3: 3.91604
• Sterimol/B4: 6.88681
• Sterimol/L: 22.8611

Surface and Volume Properties

• Accessible surface: 700.158
• Positive charged surface: 494.813
• Negative charged surface: 205.344
• Volume: 363.25
• Hydrophobic surface: 442.803
• Hydrophilic surface: 257.355

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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