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PUBCHEM-ZINC05765894

 MMsINC code: MMs03379297
Type: Neutral
Formula: C22H34O4
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(OC1\C=C/CCCCCCCCC1)=O
InChI:   InChI=1/C22H34O4/c1-20(2)21(3)15-16-22(20,26-18(21)23)19(24)25-17-13-11-9-7-5-4-6-8-10-12-14-17/h11,13,17H,4-10,12,14-16H2,1-3H3/b13-11+/t17-,21+,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -6.01655  SlogP: 5.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706883  Sterimol/B1: 2.21376  Sterimol/B2: 3.30381  Sterimol/B3: 5.58414
  Sterimol/B4: 6.25367  Sterimol/L: 17.4459 
 
 Surface and Volume Properties
  Accessible surface: 615.891  Positive charged surface: 440.387  Negative charged surface: 175.504  Volume: 377.25
  Hydrophobic surface: 500.184  Hydrophilic surface: 115.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.