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ACROSORGANICS-ZINC00125017

 MMsINC code: MMs00004325
Type: Ionized
Formula: C9H8NO4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.166 g/mol  logS: -1.42535  SlogP: -1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.009264  Sterimol/B1: 2.37503  Sterimol/B2: 2.37537  Sterimol/B3: 2.55744
  Sterimol/B4: 5.8805  Sterimol/L: 13.0125 
 
 Surface and Volume Properties
  Accessible surface: 371.422  Positive charged surface: 187.345  Negative charged surface: 184.076  Volume: 169.625
  Hydrophobic surface: 208.224  Hydrophilic surface: 163.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00004324
ACROSORGANICS-ZINC00125017