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PUBCHEM-ZINC02013871

 MMsINC code: MMs02850771
Type: Neutral
Formula: C11H15NO
SMILES:   OC(C(N1CC1)c1ccccc1)C
InChI:   InChI=1/C11H15NO/c1-9(13)11(12-7-8-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.52984  SlogP: 1.5196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224494  Sterimol/B1: 2.62081  Sterimol/B2: 3.48594  Sterimol/B3: 3.99392
  Sterimol/B4: 6.00178  Sterimol/L: 10.9409 
 
 Surface and Volume Properties
  Accessible surface: 385.824  Positive charged surface: 253.209  Negative charged surface: 132.615  Volume: 190
  Hydrophobic surface: 329.015  Hydrophilic surface: 56.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02850772
PUBCHEM-ZINC02013871