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PUBCHEM-ZINC02036470

 MMsINC code: MMs02861314
Type: Neutral
Formula: C12H19NO2
SMILES:   OCCN(C(C)c1ccccc1)CCO
InChI:   InChI=1/C12H19NO2/c1-11(12-5-3-2-4-6-12)13(7-9-14)8-10-15/h2-6,11,14-15H,7-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.17846  SlogP: 1.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271921  Sterimol/B1: 2.24632  Sterimol/B2: 2.49244  Sterimol/B3: 5.52028
  Sterimol/B4: 5.77192  Sterimol/L: 12.223 
 
 Surface and Volume Properties
  Accessible surface: 427.089  Positive charged surface: 321.027  Negative charged surface: 106.062  Volume: 220.875
  Hydrophobic surface: 329.508  Hydrophilic surface: 97.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02861315
PUBCHEM-ZINC02036470