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PUBCHEM-ZINC00094509

 MMsINC code: MMs02632378
Type: Neutral
Formula: C12H14N2O3
SMILES:   O=C1N(CCC(=O)N)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C12H14N2O3/c13-8(15)3-4-14-11(16)9-6-1-2-7(5-6)10(9)12(14)17/h1-2,6-7,9-10H,3-5H2,(H2,13,15)/t6-,7+,9+,10-

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Potential Energy
Epot(MMFF94)=23.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -0.69839  SlogP: -0.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144674  Sterimol/B1: 2.53303  Sterimol/B2: 3.99961  Sterimol/B3: 4.04313
  Sterimol/B4: 4.57333  Sterimol/L: 13.1173 
 
 Surface and Volume Properties
  Accessible surface: 423.884  Positive charged surface: 277.922  Negative charged surface: 145.963  Volume: 213.75
  Hydrophobic surface: 212.008  Hydrophilic surface: 211.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.