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PUBCHEM-ZINC05139664

 MMsINC code: MMs03211614
Type: Neutral
Formula: C11H15NO
SMILES:   Oc1cc2N(CCCc2cc1)CC
InChI:   InChI=1/C11H15NO/c1-2-12-7-3-4-9-5-6-10(13)8-11(9)12/h5-6,8,13H,2-4,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.66319  SlogP: 2.16467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763153  Sterimol/B1: 2.88844  Sterimol/B2: 2.98113  Sterimol/B3: 2.9941
  Sterimol/B4: 6.14254  Sterimol/L: 10.8106 
 
 Surface and Volume Properties
  Accessible surface: 376.99  Positive charged surface: 270.165  Negative charged surface: 106.825  Volume: 186.875
  Hydrophobic surface: 293.39  Hydrophilic surface: 83.6
 
 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.