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CHEMBRIDGE-ZINC01120780

 MMsINC code: MMs00664446
Type: Neutral
Formula: C22H28O6
SMILES:   O1c2c(ccc(OCC(=O)C(C)(C)C)c2C)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C22H28O6/c1-7-26-19(24)11-9-16-13(2)15-8-10-17(14(3)20(15)28-21(16)25)27-12-18(23)22(4,5)6/h8,10H,7,9,11-12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.46 g/mol  logS: -4.76508  SlogP: 4.02482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375644  Sterimol/B1: 2.1168  Sterimol/B2: 3.0768  Sterimol/B3: 5.63673
  Sterimol/B4: 5.92013  Sterimol/L: 22.5582 
 
 Surface and Volume Properties
  Accessible surface: 693.038  Positive charged surface: 453.144  Negative charged surface: 239.894  Volume: 382.375
  Hydrophobic surface: 503.298  Hydrophilic surface: 189.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.