PUBCHEM-ZINC05820924

MMsINC code: MMs03399938

• 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)=16.7526 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: 0.029645
• Sterimol/B1: 2.35749
• Sterimol/B2: 2.67758
• Sterimol/B3: 4.7582
• Sterimol/B4: 5.43314
• Sterimol/L: 23.6961

Surface and Volume Properties

• Accessible surface: 651.442
• Positive charged surface: 478.266
• Negative charged surface: 173.176
• Volume: 323
• Hydrophobic surface: 463.061
• Hydrophilic surface: 188.381

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