PUBCHEM-ZINC05735773

MMsINC code: MMs03365691

• Type: Neutral
• Formula: C₂₂H₃₄O₅
• SMILES: O(C(=O)CO)C1CC(C=C)(C)C(O)C(C23C(C1(C)C(CC2)C)C(=O)CC3)C
• InChI: InChI=1/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18-,19-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=372.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.509 g/mol
• logS: -3.56133
• SlogP: 2.8852
• Reactive groups: 1

Topological Properties

• Globularity: 0.328257
• Sterimol/B1: 2.42453
• Sterimol/B2: 3.74276
• Sterimol/B3: 5.14886
• Sterimol/B4: 9.69126
• Sterimol/L: 13.4877

Surface and Volume Properties

• Accessible surface: 554.2
• Positive charged surface: 373.353
• Negative charged surface: 180.847
• Volume: 364.125
• Hydrophobic surface: 346.21
• Hydrophilic surface: 207.99

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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