PUBCHEM-ZINC05822007

MMsINC code: MMs03401042

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1CC2C(CC(=C2)CCCCC(OC)=O)C1\C=C\C(O)CC(CCCC)C
• InChI: InChI=1/C24H40O4/c1-4-5-8-17(2)13-20(25)11-12-21-22-15-18(14-19(22)16-23(21)26)9-6-7-10-24(27)28-3/h11-12,14,17,19-23,25-26H,4-10,13,15-16H2,1-3H3/b12-11+/t17-,19-,20+,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=66.2562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -4.79833
• SlogP: 4.7966
• Reactive groups: 1

Topological Properties

• Globularity: 0.0262729
• Sterimol/B1: 2.55227
• Sterimol/B2: 3.15142
• Sterimol/B3: 3.8818
• Sterimol/B4: 10.8418
• Sterimol/L: 22.956

Surface and Volume Properties

• Accessible surface: 796.133
• Positive charged surface: 629.311
• Negative charged surface: 166.822
• Volume: 426
• Hydrophobic surface: 608.512
• Hydrophilic surface: 187.621

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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