PUBCHEM-ZINC05819689

MMsINC code: MMs03398793

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CC(CCC)(C)C
• InChI: InChI=1/C22H36O5/c1-4-13-22(2,3)15-16(23)11-12-18-17(19(24)14-20(18)25)9-7-5-6-8-10-21(26)27/h5,7,11-12,16-18,20,23,25H,4,6,8-10,13-15H2,1-3H3,(H,26,27)/b7-5+,12-11+/t16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=70.1165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -3.96097
• SlogP: 3.8872
• Reactive groups: 0

Topological Properties

• Globularity: 0.050161
• Sterimol/B1: 2.99233
• Sterimol/B2: 4.04798
• Sterimol/B3: 5.13932
• Sterimol/B4: 8.11904
• Sterimol/L: 20.3735

Surface and Volume Properties

• Accessible surface: 735.53
• Positive charged surface: 517.032
• Negative charged surface: 218.498
• Volume: 398.75
• Hydrophobic surface: 450.669
• Hydrophilic surface: 284.861

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