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ENAMINE-ZINC04206010

 MMsINC code: MMs01533925
Type: Neutral
Formula: C15H16N2O3
SMILES:   O(C(=O)C(=O)c1c(n(nc1C)-c1ccccc1)C)CC
InChI:   InChI=1/C15H16N2O3/c1-4-20-15(19)14(18)13-10(2)16-17(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.20586  SlogP: 2.23494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453326  Sterimol/B1: 2.99716  Sterimol/B2: 3.25233  Sterimol/B3: 3.73072
  Sterimol/B4: 6.55617  Sterimol/L: 16.4603 
 
 Surface and Volume Properties
  Accessible surface: 534.18  Positive charged surface: 304.258  Negative charged surface: 229.922  Volume: 265.875
  Hydrophobic surface: 427.419  Hydrophilic surface: 106.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.