PUBCHEM-ZINC05819687

MMsINC code: MMs03398790

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCC(CCC)(C)C
• InChI: InChI=1/C23H38O5/c1-4-14-23(2,3)15-13-17(24)11-12-19-18(20(25)16-21(19)26)9-7-5-6-8-10-22(27)28/h5,7,11-12,17-19,21,24,26H,4,6,8-10,13-16H2,1-3H3,(H,27,28)/b7-5+,12-11+/t17-,18-,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=62.2486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -4.47619
• SlogP: 4.2773
• Reactive groups: 0

Topological Properties

• Globularity: 0.040933
• Sterimol/B1: 3.01491
• Sterimol/B2: 4.01973
• Sterimol/B3: 4.23111
• Sterimol/B4: 9.07976
• Sterimol/L: 21.714

Surface and Volume Properties

• Accessible surface: 762.047
• Positive charged surface: 539.461
• Negative charged surface: 222.586
• Volume: 416
• Hydrophobic surface: 469.585
• Hydrophilic surface: 292.462

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1