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ENAMINE-ZINC03425266

 MMsINC code: MMs01434025
Type: Neutral
Formula: C12H15NO3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\O)CC(C)C
InChI:   InChI=1/C12H15NO3/c1-9(2)8-16-12(14)11-5-3-10(4-6-11)7-13-15/h3-7,9,15H,8H2,1-2H3/b13-7+

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Potential Energy
Epot(MMFF94)=55.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.31869  SlogP: 2.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245701  Sterimol/B1: 2.40059  Sterimol/B2: 2.40472  Sterimol/B3: 3.63286
  Sterimol/B4: 5.90018  Sterimol/L: 15.8888 
 
 Surface and Volume Properties
  Accessible surface: 469.013  Positive charged surface: 299.586  Negative charged surface: 169.427  Volume: 220.375
  Hydrophobic surface: 295.205  Hydrophilic surface: 173.808
 
 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.