PUBCHEM-ZINC03873125

MMsINC code: MMs03081741

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=95.0294 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: 0.0752128
• Sterimol/B1: 2.4207
• Sterimol/B2: 3.32324
• Sterimol/B3: 5.4387
• Sterimol/B4: 8.50154
• Sterimol/L: 21.1185

Surface and Volume Properties

• Accessible surface: 726.743
• Positive charged surface: 516.167
• Negative charged surface: 210.576
• Volume: 397.125
• Hydrophobic surface: 457.482
• Hydrophilic surface: 269.261

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