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IBS-ZINC02092899

 MMsINC code: MMs01782753
Type: Neutral
Formula: C21H26O6
SMILES:   O1c2c(ccc(OCC(=O)C(C)(C)C)c2)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C21H26O6/c1-6-25-19(23)10-9-16-13(2)15-8-7-14(11-17(15)27-20(16)24)26-12-18(22)21(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.433 g/mol  logS: -4.60461  SlogP: 3.7164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365367  Sterimol/B1: 2.22674  Sterimol/B2: 2.67909  Sterimol/B3: 5.72203
  Sterimol/B4: 5.8263  Sterimol/L: 22.5514 
 
 Surface and Volume Properties
  Accessible surface: 672.81  Positive charged surface: 426.382  Negative charged surface: 246.428  Volume: 364.375
  Hydrophobic surface: 470.095  Hydrophilic surface: 202.715
 
 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.