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CHEMBRIDGE-ZINC01115638

 MMsINC code: MMs00663238
Type: Neutral
Formula: C21H22N2O4
SMILES:   Oc1cc(ccc1NC(=O)C1CC1)Cc1cc(O)c(NC(=O)C2CC2)cc1
InChI:   InChI=1/C21H22N2O4/c24-18-10-12(1-7-16(18)22-20(26)14-3-4-14)9-13-2-8-17(19(25)11-13)23-21(27)15-5-6-15/h1-2,7-8,10-11,14-15,24-25H,3-6,9H2,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.79926  SlogP: 3.38557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822709  Sterimol/B1: 3.36852  Sterimol/B2: 3.98209  Sterimol/B3: 5.58846
  Sterimol/B4: 6.36616  Sterimol/L: 20.9494 
 
 Surface and Volume Properties
  Accessible surface: 665.308  Positive charged surface: 430.911  Negative charged surface: 234.397  Volume: 354.375
  Hydrophobic surface: 411.515  Hydrophilic surface: 253.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.