PUBCHEM-ZINC06200916

MMsINC code: MMs03608418

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O=C1C=CC(\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/h2,4,11-18,21-22H,3,5-10H2,1H3,(H,24,25)/b4-2+,13-11+/t15-,16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=31.2981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -2.41231
• SlogP: 3.0271
• Reactive groups: 1

Topological Properties

• Globularity: 0.0383344
• Sterimol/B1: 2.86199
• Sterimol/B2: 3.83817
• Sterimol/B3: 4.90746
• Sterimol/B4: 8.11919
• Sterimol/L: 20.6671

Surface and Volume Properties

• Accessible surface: 703.458
• Positive charged surface: 486.375
• Negative charged surface: 217.083
• Volume: 362
• Hydrophobic surface: 425.447
• Hydrophilic surface: 278.011

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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