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PUBCHEM-ZINC05825247

 MMsINC code: MMs03402455
Type: Neutral
Formula: C13H15NO3
SMILES:   O=C(\C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChI:   InChI=1/C13H15NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9H,1-3H3/b9-6-

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Potential Energy
Epot(MMFF94)=93.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -3.59851  SlogP: 3.2232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105573  Sterimol/B1: 2.56788  Sterimol/B2: 2.63952  Sterimol/B3: 4.14542
  Sterimol/B4: 6.29525  Sterimol/L: 13.5506 
 
 Surface and Volume Properties
  Accessible surface: 442.613  Positive charged surface: 231.312  Negative charged surface: 211.301  Volume: 225.875
  Hydrophobic surface: 299.988  Hydrophilic surface: 142.625
 
 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.