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ACROSORGANICS-ZINC00155656

 MMsINC code: MMs00005197
Type: Neutral
Formula: C9H7NO2
SMILES:   OC(=O)c1cc2c([nH]cc2)cc1
InChI:   InChI=1/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -1.64418  SlogP: 1.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86154e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 2.97758
  Sterimol/B4: 5.09612  Sterimol/L: 11.7566 
 
 Surface and Volume Properties
  Accessible surface: 335.162  Positive charged surface: 175.642  Negative charged surface: 153.433  Volume: 149
  Hydrophobic surface: 187.958  Hydrophilic surface: 147.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00005198
ACROSORGANICS-ZINC00155656