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ENAMINE-ZINC05129007

 MMsINC code: MMs01591551
Type: Neutral
Formula: C17H15NO3
SMILES:   O=C(\C=C\c1ccccc1[N+](=O)[O-])c1cc(C)c(cc1)C
InChI:   InChI=1/C17H15NO3/c1-12-7-8-15(11-13(12)2)17(19)10-9-14-5-3-4-6-16(14)18(20)21/h3-11H,1-2H3/b10-9+

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Potential Energy
Epot(MMFF94)=103.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -5.70158  SlogP: 4.10774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00868533  Sterimol/B1: 2.54207  Sterimol/B2: 2.82701  Sterimol/B3: 3.18028
  Sterimol/B4: 6.02366  Sterimol/L: 15.8231 
 
 Surface and Volume Properties
  Accessible surface: 519.526  Positive charged surface: 238.996  Negative charged surface: 280.53  Volume: 273.5
  Hydrophobic surface: 411.379  Hydrophilic surface: 108.147
 
 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.