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PUBCHEM-ZINC04798953

 MMsINC code: MMs03173127
Type: Neutral
Formula: C10H9NO3
SMILES:   Oc1ccccc1CC(C#N)C(O)=O
InChI:   InChI=1/C10H9NO3/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12/h1-4,8,12H,5H2,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.18765  SlogP: 1.15905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876902  Sterimol/B1: 2.56375  Sterimol/B2: 2.64637  Sterimol/B3: 3.46528
  Sterimol/B4: 5.64302  Sterimol/L: 12.1448 
 
 Surface and Volume Properties
  Accessible surface: 372.979  Positive charged surface: 194.269  Negative charged surface: 178.71  Volume: 175.125
  Hydrophobic surface: 203.379  Hydrophilic surface: 169.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03173128
PUBCHEM-ZINC04798953