PUBCHEM-ZINC05650734

MMsINC code: MMs03337052

• Type: Neutral
• Formula: C₂₁H₃₆O₆
• SMILES: OC1CC(O)C(\C=C\C(O)CCCCOCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C21H36O6/c1-2-27-14-8-7-9-16(22)12-13-18-17(19(23)15-20(18)24)10-5-3-4-6-11-21(25)26/h3,5,12-13,16-20,22-24H,2,4,6-11,14-15H2,1H3,(H,25,26)/b5-3+,13-12+/t16-,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=60.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.513 g/mol
• logS: -2.03686
• SlogP: 2.6694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300044
• Sterimol/B1: 3.05881
• Sterimol/B2: 3.85376
• Sterimol/B3: 6.05278
• Sterimol/B4: 7.91483
• Sterimol/L: 22.7713

Surface and Volume Properties

• Accessible surface: 773.749
• Positive charged surface: 597.968
• Negative charged surface: 175.78
• Volume: 398.875
• Hydrophobic surface: 502.421
• Hydrophilic surface: 271.328

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