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ENAMINE-ZINC04935188

 MMsINC code: MMs01566904
Type: Tautomer
Formula: C14H14N2O4
SMILES:   o1c(ccc1\C=C\C(OCC(=O)C(C(=N)C)C#N)=O)C
InChI:   InChI=1/C14H14N2O4/c1-9-3-4-11(20-9)5-6-14(18)19-8-13(17)12(7-15)10(2)16/h3-6,12,16H,8H2,1-2H3/b6-5+,16-10-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.34206  SlogP: 1.89297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386418  Sterimol/B1: 2.33447  Sterimol/B2: 3.86739  Sterimol/B3: 4.1174
  Sterimol/B4: 6.01983  Sterimol/L: 16.9405 
 
 Surface and Volume Properties
  Accessible surface: 548.367  Positive charged surface: 289.58  Negative charged surface: 258.786  Volume: 259.375
  Hydrophobic surface: 364.938  Hydrophilic surface: 183.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01566903
ENAMINE-ZINC04935188