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PUBCHEM-ZINC04959357

 MMsINC code: MMs03186239
Type: Neutral
Formula: C10H12N2O3
SMILES:   O(C(=O)C(=O)Nc1nccc(c1)C)CC
InChI:   InChI=1/C10H12N2O3/c1-3-15-10(14)9(13)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=45.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.84939  SlogP: 0.89162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114378  Sterimol/B1: 2.4184  Sterimol/B2: 2.54151  Sterimol/B3: 3.98149
  Sterimol/B4: 4.03565  Sterimol/L: 15.6245 
 
 Surface and Volume Properties
  Accessible surface: 441.393  Positive charged surface: 300.185  Negative charged surface: 141.208  Volume: 197.625
  Hydrophobic surface: 305.767  Hydrophilic surface: 135.626
 
 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.