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PUBCHEM-ZINC01996012

 MMsINC code: MMs02839181
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)=48.1367 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: 0.0268593  Sterimol/B1: 2.56338  Sterimol/B2: 2.64717  Sterimol/B3: 3.65497
  Sterimol/B4: 3.98671  Sterimol/L: 14.0353 
 
 Surface and Volume Properties
  Accessible surface: 402.788  Positive charged surface: 243.037  Negative charged surface: 159.751  Volume: 183
  Hydrophobic surface: 272.546  Hydrophilic surface: 130.242
 
 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