PUBCHEM-ZINC06379746

MMsINC code: MMs03693086

• Type: Neutral
• Formula: C₂₂H₃₆O₆
• SMILES: OC1=C2C(C(C(O)CCO)(C)C(C(CCCC)C)C1=O)C(CC(C2)C)C(O)=O
• InChI: InChI=1/C22H36O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-13,15-18,23-25H,5-11H2,1-4H3,(H,27,28)/t12-,13-,15-,16+,17+,18+,22-/m0/s1

Potential Energy
Epot(MMFF94)=367.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.524 g/mol
• logS: -3.76657
• SlogP: 3.3202
• Reactive groups: 1

Topological Properties

• Globularity: 0.125924
• Sterimol/B1: 4.2212
• Sterimol/B2: 4.52664
• Sterimol/B3: 4.97539
• Sterimol/B4: 7.37226
• Sterimol/L: 15.88

Surface and Volume Properties

• Accessible surface: 607.384
• Positive charged surface: 440.151
• Negative charged surface: 167.233
• Volume: 376.375
• Hydrophobic surface: 362.419
• Hydrophilic surface: 244.965

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1