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MDPI-ZINC03844616

 MMsINC code: MMs02177884
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1CCCC1\C=C\c1cc(\C=C\C2OCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C18H20N2O6/c21-19(22)17-12-18(20(23)24)14(6-8-16-4-2-10-26-16)11-13(17)5-7-15-3-1-9-25-15/h5-8,11-12,15-16H,1-4,9-10H2/b7-5+,8-6+/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -5.31414  SlogP: 3.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351997  Sterimol/B1: 3.28731  Sterimol/B2: 3.30122  Sterimol/B3: 5.6807
  Sterimol/B4: 5.78029  Sterimol/L: 16.3199 
 
 Surface and Volume Properties
  Accessible surface: 615.216  Positive charged surface: 367.533  Negative charged surface: 247.683  Volume: 324.875
  Hydrophobic surface: 436.305  Hydrophilic surface: 178.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.