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APOLLO-ZINC00162147

 MMsINC code: MMs00046539
Type: Neutral
Formula: C9H9NO
SMILES:   O=C1CCc2c1ccc(N)c2
InChI:   InChI=1/C9H9NO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.47646  SlogP: 1.39767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300907  Sterimol/B1: 2.37814  Sterimol/B2: 2.38198  Sterimol/B3: 3.05765
  Sterimol/B4: 4.79633  Sterimol/L: 10.2336 
 
 Surface and Volume Properties
  Accessible surface: 330.573  Positive charged surface: 207.571  Negative charged surface: 123.001  Volume: 146.75
  Hydrophobic surface: 221.256  Hydrophilic surface: 109.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.