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PUBCHEM-ZINC04557353

 MMsINC code: MMs03133896
Type: Neutral
Formula: C15H15NO3
SMILES:   O(C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)C
InChI:   InChI=1/C15H15NO3/c1-19-15(13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)16(17)18/h2-10,15H,11H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -4.12068  SlogP: 3.62047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972147  Sterimol/B1: 2.09233  Sterimol/B2: 2.55041  Sterimol/B3: 5.06753
  Sterimol/B4: 5.76072  Sterimol/L: 15.5863 
 
 Surface and Volume Properties
  Accessible surface: 490.803  Positive charged surface: 272.439  Negative charged surface: 218.364  Volume: 251.5
  Hydrophobic surface: 407.423  Hydrophilic surface: 83.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.