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APOLLO-ZINC04276676

 MMsINC code: MMs00057327
Type: Neutral
Formula: C19H13NO3
SMILES:   O=C(\C=C\c1c2c(ccc1)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H13NO3/c21-19(16-8-11-17(12-9-16)20(22)23)13-10-15-6-3-5-14-4-1-2-7-18(14)15/h1-13H/b13-10+

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Potential Energy
Epot(MMFF94)=111.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.317 g/mol  logS: -6.63162  SlogP: 4.6441  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.67315e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10434  Sterimol/B3: 3.47876
  Sterimol/B4: 6.0876  Sterimol/L: 18.1538 
 
 Surface and Volume Properties
  Accessible surface: 541.541  Positive charged surface: 213.2  Negative charged surface: 317.271  Volume: 285.25
  Hydrophobic surface: 426.399  Hydrophilic surface: 115.142
 
 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.