PUBCHEM-ZINC05820794

MMsINC code: MMs03399787

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: O(C)C1CC(O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26-2)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)=59.1634 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: 0.0397981
• Sterimol/B1: 3.17508
• Sterimol/B2: 3.68179
• Sterimol/B3: 4.37699
• Sterimol/B4: 9.46937
• Sterimol/L: 20.7105

Surface and Volume Properties

• Accessible surface: 745.294
• Positive charged surface: 583.819
• Negative charged surface: 161.475
• Volume: 391.75
• Hydrophobic surface: 521.384
• Hydrophilic surface: 223.91

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