PUBCHEM-ZINC05857215

MMsINC code: MMs03420359

• 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)=247.881 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: 0.254971
• Sterimol/B1: 2.07737
• Sterimol/B2: 4.33908
• Sterimol/B3: 4.77254
• Sterimol/B4: 8.68748
• Sterimol/L: 13.9982

Surface and Volume Properties

• Accessible surface: 574.037
• Positive charged surface: 406.833
• Negative charged surface: 167.204
• Volume: 361
• Hydrophobic surface: 418.527
• Hydrophilic surface: 155.51

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