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ENAMINE-ZINC04219127

 MMsINC code: MMs01536231
Type: Tautomer
Formula: C13H19NO3
SMILES:   O(C)c1ccc(cc1)C(N)CC(OC(C)C)=O
InChI:   InChI=1/C13H19NO3/c1-9(2)17-13(15)8-12(14)10-4-6-11(16-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.04469  SlogP: 2.1322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632126  Sterimol/B1: 2.46743  Sterimol/B2: 2.5674  Sterimol/B3: 4.95365
  Sterimol/B4: 5.43326  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 495.787  Positive charged surface: 352.853  Negative charged surface: 142.934  Volume: 243.5
  Hydrophobic surface: 369.547  Hydrophilic surface: 126.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01536230
ENAMINE-ZINC04219127