PUBCHEM-ZINC05820165

MMsINC code: MMs03399186

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: O=C1CC(C)C(\C=C\C(O)C(CCCCC)(C)C)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C24H40O4/c1-5-6-11-16-24(3,4)22(26)15-14-19-18(2)17-21(25)20(19)12-9-7-8-10-13-23(27)28/h7,9,14-15,18-20,22,26H,5-6,8,10-13,16-17H2,1-4H3,(H,27,28)/b9-7+,15-14+/t18-,19+,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=60.4399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -4.76882
• SlogP: 5.5525
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403966
• Sterimol/B1: 3.36268
• Sterimol/B2: 4.23809
• Sterimol/B3: 4.56056
• Sterimol/B4: 9.1801
• Sterimol/L: 22.0258

Surface and Volume Properties

• Accessible surface: 766.88
• Positive charged surface: 530.213
• Negative charged surface: 236.667
• Volume: 426.125
• Hydrophobic surface: 494.704
• Hydrophilic surface: 272.176

Pharmacophoric Properties

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