PUBCHEM-ZINC04216741

MMsINC code: MMs03102293

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: OC1CC(=O)C(CCCC\C=C\C(O)=O)C1\C=C\C(O)CC(CCCC)C
• InChI: InChI=1/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=46.0006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -4.60067
• SlogP: 3.8872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355171
• Sterimol/B1: 2.56203
• Sterimol/B2: 2.62945
• Sterimol/B3: 4.14544
• Sterimol/B4: 10.8923
• Sterimol/L: 20.9939

Surface and Volume Properties

• Accessible surface: 761.253
• Positive charged surface: 538.008
• Negative charged surface: 223.244
• Volume: 401.625
• Hydrophobic surface: 479.236
• Hydrophilic surface: 282.017

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