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ASINEX-ZINC00320194

 MMsINC code: MMs00118152
Type: Neutral
Formula: C14H9NO3
SMILES:   o1nc2c(cc(cc2)C(O)=O)c1-c1ccccc1
InChI:   InChI=1/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -4.24249  SlogP: 3.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408289  Sterimol/B1: 2.78788  Sterimol/B2: 2.96953  Sterimol/B3: 3.525
  Sterimol/B4: 5.92109  Sterimol/L: 13.1082 
 
 Surface and Volume Properties
  Accessible surface: 436.49  Positive charged surface: 214.794  Negative charged surface: 217.52  Volume: 217.25
  Hydrophobic surface: 302.142  Hydrophilic surface: 134.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00118153
ASINEX-ZINC00320194