PUBCHEM-ZINC03874566

MMsINC code: MMs03082451

• Type: Neutral
• Formula: C₂₃H₃₈O₆
• SMILES: OC1CC(=O)C(CC(=O)CCCCC(OC)=O)C1\C=C\C(O)CC(CCCC)C
• InChI: InChI=1/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=66.8498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.551 g/mol
• logS: -3.46025
• SlogP: 3.3786
• Reactive groups: 1

Topological Properties

• Globularity: 0.0426552
• Sterimol/B1: 2.76045
• Sterimol/B2: 3.78575
• Sterimol/B3: 5.30701
• Sterimol/B4: 10.3544
• Sterimol/L: 22.7627

Surface and Volume Properties

• Accessible surface: 780.961
• Positive charged surface: 594.132
• Negative charged surface: 186.829
• Volume: 427.75
• Hydrophobic surface: 564.01
• Hydrophilic surface: 216.951

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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