PUBCHEM-ZINC05551107

MMsINC code: MMs03304689

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1CC\C=C\CCC(O)=O
• InChI: InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5-6,12,14,16-19,22-23,26H,3-4,7-11,13,15H2,1-2H3,(H,24,25)/b6-5+,14-12+/t16-,17-,18+,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=54.0818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.36355
• SlogP: 3.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.046103
• Sterimol/B1: 3.01379
• Sterimol/B2: 3.57935
• Sterimol/B3: 4.27902
• Sterimol/B4: 8.71916
• Sterimol/L: 21.5953

Surface and Volume Properties

• Accessible surface: 727.666
• Positive charged surface: 543.407
• Negative charged surface: 184.259
• Volume: 389.375
• Hydrophobic surface: 449.787
• Hydrophilic surface: 277.879

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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