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ASINEX-ZINC04991249

 MMsINC code: MMs00424614
Type: Neutral
Formula: C14H11NO3
SMILES:   Oc1ccc(\N=C\c2ccccc2)cc1C(O)=O
InChI:   InChI=1/C14H11NO3/c16-13-7-6-11(8-12(13)14(17)18)15-9-10-4-2-1-3-5-10/h1-9,16H,(H,17,18)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -2.91707  SlogP: 2.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027514  Sterimol/B1: 2.74122  Sterimol/B2: 2.78677  Sterimol/B3: 4.05828
  Sterimol/B4: 4.90618  Sterimol/L: 15.1002 
 
 Surface and Volume Properties
  Accessible surface: 469.831  Positive charged surface: 270.596  Negative charged surface: 199.236  Volume: 226.125
  Hydrophobic surface: 319.372  Hydrophilic surface: 150.459
 
 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


MMs00424615
ASINEX-ZINC04991249