PUBCHEM-ZINC05514857

MMsINC code: MMs03294268

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\CC(O)(CCCC)C
• InChI: InChI=1/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=46.7929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.16186
• SlogP: 3.8652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276458
• Sterimol/B1: 2.94915
• Sterimol/B2: 3.1441
• Sterimol/B3: 3.22635
• Sterimol/B4: 8.61294
• Sterimol/L: 22.9336

Surface and Volume Properties

• Accessible surface: 722.73
• Positive charged surface: 534.681
• Negative charged surface: 188.049
• Volume: 389.125
• Hydrophobic surface: 469.978
• Hydrophilic surface: 252.752

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