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PUBCHEM-ZINC01996012

 MMsINC code: MMs02839179
Type: Neutral
Formula: C10H11NO3
SMILES:   Oc1ccc(NC(=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/h2-6,12-13H,1H3,(H,11,14)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.41228  SlogP: 1.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166359  Sterimol/B1: 2.28996  Sterimol/B2: 2.57319  Sterimol/B3: 3.83578
  Sterimol/B4: 3.9096  Sterimol/L: 13.8328 
 
 Surface and Volume Properties
  Accessible surface: 400.125  Positive charged surface: 232.377  Negative charged surface: 167.748  Volume: 181
  Hydrophobic surface: 275.17  Hydrophilic surface: 124.955
 
 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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Ions/Tautomers related molecules


MMs02839181
PUBCHEM-ZINC01996012


MMs02839182
PUBCHEM-ZINC01996012


MMs02839180
PUBCHEM-ZINC01996012


MMs02839183
PUBCHEM-ZINC01996012