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CHEMBLOCK-ZINC04126929

 MMsINC code: MMs00543005
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-/m1/s1

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Potential Energy
Epot(MMFF94)=86.2174 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: 0.11892  Sterimol/B1: 2.96553  Sterimol/B2: 3.89033  Sterimol/B3: 4.10739
  Sterimol/B4: 4.56549  Sterimol/L: 13.5946 
 
 Surface and Volume Properties
  Accessible surface: 433.608  Positive charged surface: 286.839  Negative charged surface: 146.769  Volume: 214.625
  Hydrophobic surface: 222.135  Hydrophilic surface: 211.473
 
 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.