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CHEMSTAR-ZINC04545226

 MMsINC code: MMs01116640
Type: Neutral
Formula: C22H21NO5
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)C(C)(C)C)=O
InChI:   InChI=1/C22H21NO5/c1-22(2,3)18(24)13-28-21(27)15-9-10-16-17(11-15)20(26)23(19(16)25)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.02838  SlogP: 3.5212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494167  Sterimol/B1: 3.33579  Sterimol/B2: 3.45734  Sterimol/B3: 4.77115
  Sterimol/B4: 5.50051  Sterimol/L: 19.7322 
 
 Surface and Volume Properties
  Accessible surface: 657.459  Positive charged surface: 380.305  Negative charged surface: 277.154  Volume: 362.125
  Hydrophobic surface: 460.05  Hydrophilic surface: 197.409
 
 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.