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ACROSORGANICS-ZINC00125017

 MMsINC code: MMs00004324
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1ccccc1C(=O)NCC(O)=O
InChI:   InChI=1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.1649  SlogP: 0.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106842  Sterimol/B1: 2.25879  Sterimol/B2: 2.48859  Sterimol/B3: 2.55795
  Sterimol/B4: 5.88871  Sterimol/L: 13.0537 
 
 Surface and Volume Properties
  Accessible surface: 386.012  Positive charged surface: 224.759  Negative charged surface: 161.253  Volume: 170.625
  Hydrophobic surface: 198.451  Hydrophilic surface: 187.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00004325
ACROSORGANICS-ZINC00125017