PUBCHEM-ZINC05820793

MMsINC code: MMs03399785

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(O)C(\C=C\C(OC)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C21H36O5/c1-3-4-7-10-16(26-2)13-14-18-17(19(22)15-20(18)23)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-20,22-23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/b8-5+,14-13+/t16-,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=62.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.38152
• SlogP: 3.697
• Reactive groups: 0

Topological Properties

• Globularity: 0.051272
• Sterimol/B1: 3.05002
• Sterimol/B2: 5.06148
• Sterimol/B3: 5.19922
• Sterimol/B4: 8.17207
• Sterimol/L: 20.629

Surface and Volume Properties

• Accessible surface: 740.938
• Positive charged surface: 579.143
• Negative charged surface: 161.795
• Volume: 390
• Hydrophobic surface: 505.372
• Hydrophilic surface: 235.566

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