PUBCHEM-ZINC05820810

MMsINC code: MMs03399820

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: O\1C2C(C/C/1=C\CCCCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=42.4049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -3.56422
• SlogP: 4.1887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305931
• Sterimol/B1: 2.43556
• Sterimol/B2: 2.95457
• Sterimol/B3: 5.10851
• Sterimol/B4: 6.22994
• Sterimol/L: 26.616

Surface and Volume Properties

• Accessible surface: 761.646
• Positive charged surface: 583.578
• Negative charged surface: 178.068
• Volume: 398
• Hydrophobic surface: 536.265
• Hydrophilic surface: 225.381

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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