PUBCHEM-ZINC05821044

MMsINC code: MMs03400066

• Type: Neutral
• Formula: C₁₇H₃₀O₄
• SMILES: O1C(CCCCC)C1C(O)\C=C\CCCCCCC(O)=O
• InChI: InChI=1/C17H30O4/c1-2-3-8-12-15-17(21-15)14(18)11-9-6-4-5-7-10-13-16(19)20/h9,11,14-15,17-18H,2-8,10,12-13H2,1H3,(H,19,20)/b11-9+/t14-,15+,17+/m1/s1

Potential Energy
Epot(MMFF94)=13.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.423 g/mol
• logS: -4.0805
• SlogP: 3.6764
• Reactive groups: 1

Topological Properties

• Globularity: 0.0217103
• Sterimol/B1: 2.69536
• Sterimol/B2: 2.819
• Sterimol/B3: 3.54096
• Sterimol/B4: 5.87407
• Sterimol/L: 23.9738

Surface and Volume Properties

• Accessible surface: 654.032
• Positive charged surface: 483.261
• Negative charged surface: 170.771
• Volume: 323.125
• Hydrophobic surface: 462.95
• Hydrophilic surface: 191.082

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