PUBCHEM-ZINC05820778

MMsINC code: MMs03399759

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: O=C1C(CC(=O)CCCCC(O)=O)C(CC1(C)C)\C=C\C(O)CCCCC
• InChI: InChI=1/C22H36O5/c1-4-5-6-9-17(23)13-12-16-15-22(2,3)21(27)19(16)14-18(24)10-7-8-11-20(25)26/h12-13,16-17,19,23H,4-11,14-15H2,1-3H3,(H,25,26)/b13-12+/t16-,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=37.9586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -2.82533
• SlogP: 4.3194
• Reactive groups: 1

Topological Properties

• Globularity: 0.0360149
• Sterimol/B1: 3.36227
• Sterimol/B2: 3.6059
• Sterimol/B3: 3.84147
• Sterimol/B4: 9.3726
• Sterimol/L: 22.6948

Surface and Volume Properties

• Accessible surface: 748.554
• Positive charged surface: 547.124
• Negative charged surface: 201.429
• Volume: 401.625
• Hydrophobic surface: 510.461
• Hydrophilic surface: 238.093

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1