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ENAMINE-ZINC04933288

 MMsINC code: MMs01566499
Type: Tautomer
Formula: C13H11ClN2O3
SMILES:   Clc1ccc(N\N=C(\C)/c2occc2)cc1C(O)=O
InChI:   InChI=1/C13H11ClN2O3/c1-8(12-3-2-6-19-12)15-16-9-4-5-11(14)10(7-9)13(17)18/h2-7,16H,1H3,(H,17,18)/b15-8+

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Potential Energy
Epot(MMFF94)=70.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -3.76833  SlogP: 3.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00375122  Sterimol/B1: 1.969  Sterimol/B2: 2.09809  Sterimol/B3: 2.51196
  Sterimol/B4: 7.05314  Sterimol/L: 16.0203 
 
 Surface and Volume Properties
  Accessible surface: 491.579  Positive charged surface: 240.398  Negative charged surface: 251.181  Volume: 244.375
  Hydrophobic surface: 376.232  Hydrophilic surface: 115.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01566498
ENAMINE-ZINC04933288