PUBCHEM-ZINC05820937

MMsINC code: MMs03399955

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)(CCCCC)C
• InChI: InChI=1/C21H34O5/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/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12+/t16-,17-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=43.0106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.25774
• SlogP: 3.6412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0448217
• Sterimol/B1: 3.14241
• Sterimol/B2: 3.61247
• Sterimol/B3: 4.55633
• Sterimol/B4: 8.2231
• Sterimol/L: 20.565

Surface and Volume Properties

• Accessible surface: 722.815
• Positive charged surface: 514.506
• Negative charged surface: 208.309
• Volume: 383.125
• Hydrophobic surface: 452.282
• Hydrophilic surface: 270.533

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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