PUBCHEM-ZINC05820795

MMsINC code: MMs03399789

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: O(C)C1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C21H36O5/c1-3-4-7-10-16(22)13-14-17-18(20(26-2)15-19(17)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)=59.204 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: 0.0449719
• Sterimol/B1: 3.43726
• Sterimol/B2: 3.73998
• Sterimol/B3: 5.60891
• Sterimol/B4: 7.88191
• Sterimol/L: 20.562

Surface and Volume Properties

• Accessible surface: 742.994
• Positive charged surface: 575.09
• Negative charged surface: 167.904
• Volume: 389.875
• Hydrophobic surface: 512.305
• Hydrophilic surface: 230.689

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