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ASINEX-ZINC00266325

 MMsINC code: MMs00103142
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(cc1C(OC)=O)-c1cc(OC)ccc1
InChI:   InChI=1/C12H11NO4/c1-15-9-5-3-4-8(6-9)10-7-11(17-13-10)12(14)16-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -3.01144  SlogP: 2.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00667385  Sterimol/B1: 2.38104  Sterimol/B2: 2.38813  Sterimol/B3: 2.46182
  Sterimol/B4: 5.33572  Sterimol/L: 16.336 
 
 Surface and Volume Properties
  Accessible surface: 456.932  Positive charged surface: 296.975  Negative charged surface: 159.957  Volume: 214.125
  Hydrophobic surface: 368.005  Hydrophilic surface: 88.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.