PUBCHEM-ZINC05820787

MMsINC code: MMs03399774

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6+,15-14+/t17-,18+,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=31.7929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -3.96097
• SlogP: 4.0313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392726
• Sterimol/B1: 3.04005
• Sterimol/B2: 3.66503
• Sterimol/B3: 3.70826
• Sterimol/B4: 9.97476
• Sterimol/L: 22.3414

Surface and Volume Properties

• Accessible surface: 770.456
• Positive charged surface: 567.387
• Negative charged surface: 203.069
• Volume: 403.25
• Hydrophobic surface: 505.647
• Hydrophilic surface: 264.809

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