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ACROSORGANICS-ZINC00050907

 MMsINC code: MMs00003054
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1ccccc1NCC(O)=O
InChI:   InChI=1/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.14658  SlogP: 0.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110912  Sterimol/B1: 2.27413  Sterimol/B2: 2.46783  Sterimol/B3: 3.38278
  Sterimol/B4: 6.45652  Sterimol/L: 12.0153 
 
 Surface and Volume Properties
  Accessible surface: 379.361  Positive charged surface: 225.34  Negative charged surface: 154.022  Volume: 171.625
  Hydrophobic surface: 181.621  Hydrophilic surface: 197.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00003055
ACROSORGANICS-ZINC00050907