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ENAMINE-ZINC02643726

 MMsINC code: MMs01270589
Type: Tautomer
Formula: C9H9NO3
SMILES:   O(\N=C\c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C9H9NO3/c1-13-10-6-7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.58794  SlogP: 1.3651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00668944  Sterimol/B1: 2.37495  Sterimol/B2: 2.37515  Sterimol/B3: 2.86297
  Sterimol/B4: 4.869  Sterimol/L: 13.8492 
 
 Surface and Volume Properties
  Accessible surface: 393.396  Positive charged surface: 261.396  Negative charged surface: 132  Volume: 167.25
  Hydrophobic surface: 256.91  Hydrophilic surface: 136.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01270588
ENAMINE-ZINC02643726