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ENAMINE-ZINC06047279

 MMsINC code: MMs01650511
Type: Neutral
Formula: C22H32O7
SMILES:   O(C(=O)COC(=O)c1ccc(OC)c(OC)c1OC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H32O7/c1-13(2)15-8-7-14(3)11-18(15)29-19(23)12-28-22(24)16-9-10-17(25-4)21(27-6)20(16)26-5/h9-10,13-15,18H,7-8,11-12H2,1-6H3/t14-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -5.54449  SlogP: 3.8732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716299  Sterimol/B1: 2.14847  Sterimol/B2: 2.46497  Sterimol/B3: 6.07173
  Sterimol/B4: 8.62451  Sterimol/L: 18.9476 
 
 Surface and Volume Properties
  Accessible surface: 724.845  Positive charged surface: 569.883  Negative charged surface: 154.962  Volume: 403.25
  Hydrophobic surface: 594.751  Hydrophilic surface: 130.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.