PUBCHEM-ZINC05857212

MMsINC code: MMs03420356

• Type: Neutral
• Formula: C₂₂H₃₄O₅
• SMILES: OC1(C2CC3(C(CC2)C2(C(CC3)C(CCC2)(C(O)=O)C)C)C1)COC(=O)C
• InChI: InChI=1/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/t15-,16+,17+,19-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=168.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.509 g/mol
• logS: -5.13449
• SlogP: 3.7781
• Reactive groups: 0

Topological Properties

• Globularity: 0.127359
• Sterimol/B1: 2.95115
• Sterimol/B2: 2.9625
• Sterimol/B3: 4.75194
• Sterimol/B4: 6.59308
• Sterimol/L: 16.3211

Surface and Volume Properties

• Accessible surface: 576.402
• Positive charged surface: 408.381
• Negative charged surface: 168.021
• Volume: 368.375
• Hydrophobic surface: 417.259
• Hydrophilic surface: 159.143

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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