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ASINEX-ZINC00810963

 MMsINC code: MMs00175366
Type: Neutral
Formula: C11H9NO4
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(O)=O
InChI:   InChI=1/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-6-9(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.59911  SlogP: 2.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497247  Sterimol/B1: 2.37484  Sterimol/B2: 2.37526  Sterimol/B3: 2.81296
  Sterimol/B4: 4.978  Sterimol/L: 15.5116 
 
 Surface and Volume Properties
  Accessible surface: 424.774  Positive charged surface: 240.805  Negative charged surface: 183.969  Volume: 193.125
  Hydrophobic surface: 273.377  Hydrophilic surface: 151.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00175367
ASINEX-ZINC00810963