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NCID-ZINC05410211

 MMsINC code: MMs02459927
Type: Neutral
Formula: C18H15NO3
SMILES:   O=C/1c2c(CCC\C\1=C\c1ccccc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C18H15NO3/c20-18-15(9-5-8-13-6-1-3-10-16(13)18)12-14-7-2-4-11-17(14)19(21)22/h1-4,6-7,10-12H,5,8-9H2/b15-12+

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Potential Energy
Epot(MMFF94)=117.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.65779  SlogP: 4.19737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122405  Sterimol/B1: 2.41723  Sterimol/B2: 4.40898  Sterimol/B3: 5.0226
  Sterimol/B4: 5.44809  Sterimol/L: 14.186 
 
 Surface and Volume Properties
  Accessible surface: 494.985  Positive charged surface: 249.132  Negative charged surface: 245.853  Volume: 277.25
  Hydrophobic surface: 395.355  Hydrophilic surface: 99.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.