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PUBCHEM-ZINC05566116

 MMsINC code: MMs03308456
Type: Neutral
Formula: C12H13NO2
SMILES:   O=C(/C(=C/c1ccccc1)/C(=N/O)/C)C
InChI:   InChI=1/C12H13NO2/c1-9(13-15)12(10(2)14)8-11-6-4-3-5-7-11/h3-8,15H,1-2H3/b12-8-,13-9-

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Potential Energy
Epot(MMFF94)=83.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.36649  SlogP: 2.5091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109607  Sterimol/B1: 2.05828  Sterimol/B2: 2.82817  Sterimol/B3: 3.66778
  Sterimol/B4: 6.14291  Sterimol/L: 11.844 
 
 Surface and Volume Properties
  Accessible surface: 407.817  Positive charged surface: 236.902  Negative charged surface: 170.915  Volume: 203.625
  Hydrophobic surface: 317.629  Hydrophilic surface: 90.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.