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CHEMBRIDGE-ZINC04819672

 MMsINC code: MMs00791692
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(CC)CO
InChI:   InChI=1/C21H22N2O5/c1-2-16(12-24)22-21(26)17(23-20(25)15-6-4-3-5-7-15)10-14-8-9-18-19(11-14)28-13-27-18/h3-11,16,24H,2,12-13H2,1H3,(H,22,26)(H,23,25)/b17-10+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.32439  SlogP: 2.0733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785197  Sterimol/B1: 2.31999  Sterimol/B2: 3.1216  Sterimol/B3: 4.40454
  Sterimol/B4: 8.21895  Sterimol/L: 17.5419 
 
 Surface and Volume Properties
  Accessible surface: 617.823  Positive charged surface: 395.211  Negative charged surface: 222.612  Volume: 360.25
  Hydrophobic surface: 476.638  Hydrophilic surface: 141.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.