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ACROSORGANICS-ZINC00155097

 MMsINC code: MMs00005035
Type: Neutral
Formula: C10H7NO3
SMILES:   Oc1cc(ccc1)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -1.88511  SlogP: 1.38378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338823  Sterimol/B1: 2.69593  Sterimol/B2: 2.80216  Sterimol/B3: 2.95702
  Sterimol/B4: 5.47988  Sterimol/L: 12.1874 
 
 Surface and Volume Properties
  Accessible surface: 376.572  Positive charged surface: 195.844  Negative charged surface: 180.728  Volume: 173
  Hydrophobic surface: 170.365  Hydrophilic surface: 206.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00005036
ACROSORGANICS-ZINC00155097