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PUBCHEM-ZINC01996012

 MMsINC code: MMs02839180
Type: Tautomer
Formula: C10H11NO3
SMILES:   Oc1ccc(N/C(/O)=C\C(=O)C)cc1
InChI:   InChI=1/C10H11NO3/c1-7(12)6-10(14)11-8-2-4-9(13)5-3-8/h2-6,11,13-14H,1H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.39396  SlogP: 1.7925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104263  Sterimol/B1: 2.45792  Sterimol/B2: 2.74312  Sterimol/B3: 3.79678
  Sterimol/B4: 4.84271  Sterimol/L: 12.9939 
 
 Surface and Volume Properties
  Accessible surface: 397.173  Positive charged surface: 242.49  Negative charged surface: 154.683  Volume: 182.125
  Hydrophobic surface: 265.163  Hydrophilic surface: 132.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02839179
PUBCHEM-ZINC01996012