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IFLAB-ZINC04497567

 MMsINC code: MMs02055428
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3cc([N+](=O)[O-])c(cc3)C)CC1=O)cc2
InChI:   InChI=1/C20H19N3O6/c1-12-2-3-13(8-16(12)23(26)27)20(25)21-14-9-19(24)22(11-14)15-4-5-17-18(10-15)29-7-6-28-17/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,21,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.65251  SlogP: 2.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521709  Sterimol/B1: 2.33972  Sterimol/B2: 3.66145  Sterimol/B3: 4.46332
  Sterimol/B4: 8.0858  Sterimol/L: 19.3874 
 
 Surface and Volume Properties
  Accessible surface: 648.736  Positive charged surface: 382.078  Negative charged surface: 266.657  Volume: 349.125
  Hydrophobic surface: 484.292  Hydrophilic surface: 164.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.