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ASINEX-ZINC03893654

 MMsINC code: MMs00292156
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(=O)c1c(c2n(CCC2)c1C)C(OC)=O)C
InChI:   InChI=1/C12H15NO4/c1-7-9(11(14)16-2)10(12(15)17-3)8-5-4-6-13(7)8/h4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=60.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.33752  SlogP: 1.58229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738442  Sterimol/B1: 1.969  Sterimol/B2: 2.82923  Sterimol/B3: 3.37066
  Sterimol/B4: 8.94003  Sterimol/L: 12.1556 
 
 Surface and Volume Properties
  Accessible surface: 475.664  Positive charged surface: 355.167  Negative charged surface: 120.497  Volume: 225.375
  Hydrophobic surface: 392.661  Hydrophilic surface: 83.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.