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PUBCHEM-ZINC03040184

 MMsINC code: MMs02984499
Type: Ionized
Formula: C8H9NO3
SMILES:   OCC[n+]1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.02367  SlogP: -1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808912  Sterimol/B1: 2.50689  Sterimol/B2: 2.57778  Sterimol/B3: 3.11705
  Sterimol/B4: 6.47032  Sterimol/L: 11.4735 
 
 Surface and Volume Properties
  Accessible surface: 350.459  Positive charged surface: 222.633  Negative charged surface: 127.826  Volume: 154.875
  Hydrophobic surface: 175.77  Hydrophilic surface: 174.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02984498
PUBCHEM-ZINC03040184