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PUBCHEM-ZINC01435924

 MMsINC code: MMs02805334
Type: Neutral
Formula: C9H11NO
SMILES:   OC1CCCc2ncccc12
InChI:   InChI=1/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6,9,11H,1,4-5H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -0.63809  SlogP: 1.54677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909936  Sterimol/B1: 2.88094  Sterimol/B2: 2.94632  Sterimol/B3: 4.15865
  Sterimol/B4: 4.18949  Sterimol/L: 9.88102 
 
 Surface and Volume Properties
  Accessible surface: 329.397  Positive charged surface: 237.322  Negative charged surface: 92.0754  Volume: 151.375
  Hydrophobic surface: 277.388  Hydrophilic surface: 52.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.