PUBCHEM-ZINC05820938

MMsINC code: MMs03399957

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)(CCCCC)C
• 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/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=38.8697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.79516
• SlogP: 3.8652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285585
• Sterimol/B1: 2.80773
• Sterimol/B2: 3.32022
• Sterimol/B3: 3.88236
• Sterimol/B4: 8.37055
• Sterimol/L: 22.9313

Surface and Volume Properties

• Accessible surface: 729.304
• Positive charged surface: 540.632
• Negative charged surface: 188.672
• Volume: 390.625
• Hydrophobic surface: 475.38
• Hydrophilic surface: 253.924

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