SIAL-ZINC04543404

MMsINC code: MMs03921506

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: OC1CC(=O)C(C\C=C/CCCC(O)=O)C1\C=C\C(O)C(CCCC)(C)C
• InChI: InChI=1/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=73.9609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -3.33407
• SlogP: 3.8872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893302
• Sterimol/B1: 3.74831
• Sterimol/B2: 3.77526
• Sterimol/B3: 4.55322
• Sterimol/B4: 9.59958
• Sterimol/L: 18.0172

Surface and Volume Properties

• Accessible surface: 713.105
• Positive charged surface: 499.285
• Negative charged surface: 213.82
• Volume: 399.5
• Hydrophobic surface: 425.099
• Hydrophilic surface: 288.006

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