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ENAMINE-ZINC02660221

 MMsINC code: MMs01281667
Type: Neutral
Formula: C19H20N2O8
SMILES:   O1c2c(cc([N+](=O)[O-])cc2COC(=O)CN2C(=O)C3C(CCCC3)C2=O)COC1
InChI:   InChI=1/C19H20N2O8/c22-16(7-20-18(23)14-3-1-2-4-15(14)19(20)24)28-9-12-6-13(21(25)26)5-11-8-27-10-29-17(11)12/h5-6,14-15H,1-4,7-10H2/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.375 g/mol  logS: -4.27627  SlogP: 2.2125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384801  Sterimol/B1: 3.95195  Sterimol/B2: 4.08483  Sterimol/B3: 4.95204
  Sterimol/B4: 6.53872  Sterimol/L: 18.3797 
 
 Surface and Volume Properties
  Accessible surface: 648.838  Positive charged surface: 405.937  Negative charged surface: 242.901  Volume: 343
  Hydrophobic surface: 400.393  Hydrophilic surface: 248.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.