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ACROSORGANICS-ZINC00391176

 MMsINC code: MMs00007267
Type: Tautomer
Formula: C10H9NO
SMILES:   O(C)c1cc2c(nccc2)cc1
InChI:   InChI=1/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.188 g/mol  logS: -2.0238  SlogP: 2.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101147  Sterimol/B1: 2.37403  Sterimol/B2: 2.37509  Sterimol/B3: 3.53257
  Sterimol/B4: 4.44994  Sterimol/L: 11.9466 
 
 Surface and Volume Properties
  Accessible surface: 353.465  Positive charged surface: 238.332  Negative charged surface: 109.168  Volume: 162.25
  Hydrophobic surface: 321.601  Hydrophilic surface: 31.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00007266
ACROSORGANICS-ZINC00391176