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CHEMBRIDGE-ZINC01187422

 MMsINC code: MMs00683834
Type: Neutral
Formula: C20H19N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C20H19N3O6/c1-12-17(19(25)29-10-9-13-5-3-2-4-6-13)18(22-20(26)21-12)14-7-8-16(24)15(11-14)23(27)28/h2-8,11,18,24H,9-10H2,1H3,(H2,21,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.77521  SlogP: 2.80967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103992  Sterimol/B1: 2.33245  Sterimol/B2: 2.56623  Sterimol/B3: 4.70246
  Sterimol/B4: 9.95896  Sterimol/L: 16.8019 
 
 Surface and Volume Properties
  Accessible surface: 614.318  Positive charged surface: 338.762  Negative charged surface: 275.556  Volume: 351.125
  Hydrophobic surface: 395.883  Hydrophilic surface: 218.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.