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CHEMDIV-ZINC01782794

 MMsINC code: MMs00868217
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O4/c1-14-7-9-16(10-8-14)27-13-20(24)23-19(21(25)26-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,11,13H2,1-2H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.60919  SlogP: 2.75559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805553  Sterimol/B1: 3.51904  Sterimol/B2: 4.088  Sterimol/B3: 6.65872
  Sterimol/B4: 6.81615  Sterimol/L: 16.3674 
 
 Surface and Volume Properties
  Accessible surface: 666.103  Positive charged surface: 414.357  Negative charged surface: 248.476  Volume: 357.125
  Hydrophobic surface: 545.721  Hydrophilic surface: 120.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.