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PUBCHEM-ZINC05192733

 MMsINC code: MMs03222532
Type: Neutral
Formula: C10H9NO3
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.0526  SlogP: 1.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136509  Sterimol/B1: 2.097  Sterimol/B2: 2.81045  Sterimol/B3: 3.13915
  Sterimol/B4: 4.53607  Sterimol/L: 14.4372 
 
 Surface and Volume Properties
  Accessible surface: 385.924  Positive charged surface: 207.38  Negative charged surface: 178.544  Volume: 176.75
  Hydrophobic surface: 207.915  Hydrophilic surface: 178.009
 
 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


MMs03222533
PUBCHEM-ZINC05192733