PUBCHEM-ZINC05554572

MMsINC code: MMs03305523

• Type: Neutral
• Formula: C₂₄H₃₈O₆
• SMILES: OC1C(\C=C\C(O)C2CC(CC2)CCCC)C(CCCCCCC(O)=O)=C(O)C1=O
• InChI: InChI=1/C24H38O6/c1-2-3-8-16-11-12-17(15-16)20(25)14-13-19-18(22(28)24(30)23(19)29)9-6-4-5-7-10-21(26)27/h13-14,16-17,19-20,23,25,28-29H,2-12,15H2,1H3,(H,26,27)/b14-13+/t16-,17-,19+,20+,23+/m0/s1

Potential Energy
Epot(MMFF94)=58.8399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.562 g/mol
• logS: -5.34458
• SlogP: 4.3071
• Reactive groups: 1

Topological Properties

• Globularity: 0.0485755
• Sterimol/B1: 3.46062
• Sterimol/B2: 3.63675
• Sterimol/B3: 7.00069
• Sterimol/B4: 9.20679
• Sterimol/L: 19.6919

Surface and Volume Properties

• Accessible surface: 783.824
• Positive charged surface: 589.447
• Negative charged surface: 194.377
• Volume: 431.75
• Hydrophobic surface: 501.757
• Hydrophilic surface: 282.067

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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