PUBCHEM-ZINC05820769

MMsINC code: MMs03399743

• Type: Neutral
• Formula: C₂₂H₃₈O₆
• SMILES: O1C(\C=C\C(O)CCCCC)C(C\C=C\CCCCCC(O)=O)C(O)CC1O
• InChI: InChI=1/C22H38O6/c1-2-3-8-11-17(23)14-15-20-18(19(24)16-22(27)28-20)12-9-6-4-5-7-10-13-21(25)26/h6,9,14-15,17-20,22-24,27H,2-5,7-8,10-13,16H2,1H3,(H,25,26)/b9-6+,15-14+/t17-,18+,19+,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=30.1562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.54 g/mol
• logS: -4.33367
• SlogP: 3.5496
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461543
• Sterimol/B1: 2.17563
• Sterimol/B2: 3.56801
• Sterimol/B3: 4.86126
• Sterimol/B4: 10.1894
• Sterimol/L: 22.8351

Surface and Volume Properties

• Accessible surface: 759.133
• Positive charged surface: 568.988
• Negative charged surface: 190.145
• Volume: 411.5
• Hydrophobic surface: 489.479
• Hydrophilic surface: 269.654

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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