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PUBCHEM-ZINC05192733

 MMsINC code: MMs03222533
Type: Ionized
Formula: C10H8NO3-
SMILES:   O=C([O-])c1ccc(NC(=O)C=C)cc1
InChI:   InChI=1/C10H9NO3/c1-2-9(12)11-8-5-3-7(4-6-8)10(13)14/h2-6H,1H2,(H,11,12)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.31305  SlogP: 0.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.72639e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 3.35786
  Sterimol/B4: 4.22786  Sterimol/L: 14.1724 
 
 Surface and Volume Properties
  Accessible surface: 383.338  Positive charged surface: 172.472  Negative charged surface: 210.866  Volume: 178.75
  Hydrophobic surface: 208.036  Hydrophilic surface: 175.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03222532
PUBCHEM-ZINC05192733