PUBCHEM-ZINC05820607

MMsINC code: MMs03399575

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)(CCCCCC)C
• InChI: InChI=1/C22H38O5/c1-3-4-5-10-14-22(2,27)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)26/h13,15,17-18,20,24,27H,3-12,14,16H2,1-2H3,(H,25,26)/b15-13+/t17-,18+,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=48.2307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -4.31038
• SlogP: 4.2553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435642
• Sterimol/B1: 3.48494
• Sterimol/B2: 4.08903
• Sterimol/B3: 4.91977
• Sterimol/B4: 9.58054
• Sterimol/L: 22.1137

Surface and Volume Properties

• Accessible surface: 755.418
• Positive charged surface: 566.357
• Negative charged surface: 189.061
• Volume: 403.875
• Hydrophobic surface: 509.16
• Hydrophilic surface: 246.258

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