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ENAMINE-ZINC02647368

 MMsINC code: MMs01273074
Type: Neutral
Formula: C17H16N2O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C3C(CC=CC3)C2=O)COC1
InChI:   InChI=1/C17H16N2O6/c20-16-13-3-1-2-4-14(13)17(21)18(16)7-10-5-12(19(22)23)6-11-8-24-9-25-15(10)11/h1-2,5-6,13-14H,3-4,7-9H2/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.323 g/mol  logS: -2.70378  SlogP: 2.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12809  Sterimol/B1: 2.71411  Sterimol/B2: 4.97682  Sterimol/B3: 5.32612
  Sterimol/B4: 5.97744  Sterimol/L: 13.7513 
 
 Surface and Volume Properties
  Accessible surface: 536.082  Positive charged surface: 328.553  Negative charged surface: 207.529  Volume: 295
  Hydrophobic surface: 318.112  Hydrophilic surface: 217.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.