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FRINTON-ZINC00389669

 MMsINC code: MMs01727808
Type: Ionized
Formula: C8H8NO3-
SMILES:   O(C)c1cc(ccc1N)C(=O)[O-]
InChI:   InChI=1/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.156 g/mol  logS: -1.38599  SlogP: -0.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186195  Sterimol/B1: 2.3892  Sterimol/B2: 2.3899  Sterimol/B3: 2.94446
  Sterimol/B4: 6.29977  Sterimol/L: 10.7705 
 
 Surface and Volume Properties
  Accessible surface: 348.156  Positive charged surface: 215.655  Negative charged surface: 132.501  Volume: 152.75
  Hydrophobic surface: 195.057  Hydrophilic surface: 153.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01727807
FRINTON-ZINC00389669