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CHEMBRIDGE-ZINC04113566

 MMsINC code: MMs00761819
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C21H22N2O5/c1-14-18(20(24)28-12-11-27-16-8-4-3-5-9-16)19(23-21(25)22-14)15-7-6-10-17(13-15)26-2/h3-10,13,19H,11-12H2,1-2H3,(H2,22,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.41266  SlogP: 3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148669  Sterimol/B1: 2.55501  Sterimol/B2: 4.17825  Sterimol/B3: 4.80459
  Sterimol/B4: 10.8113  Sterimol/L: 14.8938 
 
 Surface and Volume Properties
  Accessible surface: 651.079  Positive charged surface: 420.72  Negative charged surface: 230.359  Volume: 361.75
  Hydrophobic surface: 517.025  Hydrophilic surface: 134.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.