PUBCHEM-ZINC05133614

MMsINC code: MMs03208534

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: OC1CC(O)C(C\C=C/CCCC(O)=O)C1C#CC(O)CCC1CCCCC1
• InChI: InChI=1/C23H36O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,6,17-22,24-26H,2-5,7-13,16H2,(H,27,28)/b6-1-/t18-,19+,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=66.8281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -4.90238
• SlogP: 3.27031
• Reactive groups: 0

Topological Properties

• Globularity: 0.107992
• Sterimol/B1: 3.14637
• Sterimol/B2: 5.94022
• Sterimol/B3: 6.07767
• Sterimol/B4: 7.94136
• Sterimol/L: 16.989

Surface and Volume Properties

• Accessible surface: 738.939
• Positive charged surface: 568.525
• Negative charged surface: 170.414
• Volume: 408.375
• Hydrophobic surface: 491.859
• Hydrophilic surface: 247.08

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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