PUBCHEM-ZINC06757051

MMsINC code: MMs03852800

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C/CC(O)(CCCC)C
• InChI: InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10-/t17-,18+,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=82.1524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -3.57419
• SlogP: 3.9536
• Reactive groups: 1

Topological Properties

• Globularity: 0.0307867
• Sterimol/B1: 3.35199
• Sterimol/B2: 3.51355
• Sterimol/B3: 4.04112
• Sterimol/B4: 6.49303
• Sterimol/L: 25.2091

Surface and Volume Properties

• Accessible surface: 747.19
• Positive charged surface: 576.214
• Negative charged surface: 170.976
• Volume: 407
• Hydrophobic surface: 550.827
• Hydrophilic surface: 196.363

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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