PUBCHEM-ZINC03800479

MMsINC code: MMs03076639

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: OC1CC2(C(C/C(/C2)=C\CCCC(O)=O)C1\C=C\C(O)CCCCC)C
• InChI: InChI=1/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/b12-11+,16-8-/t17-,18+,19+,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=61.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -4.18423
• SlogP: 4.4622
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382369
• Sterimol/B1: 3.47434
• Sterimol/B2: 3.63885
• Sterimol/B3: 4.00849
• Sterimol/B4: 6.19182
• Sterimol/L: 23.796

Surface and Volume Properties

• Accessible surface: 719.497
• Positive charged surface: 534.53
• Negative charged surface: 184.967
• Volume: 391.875
• Hydrophobic surface: 478.185
• Hydrophilic surface: 241.312

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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