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SIAL-ZINC04827715

 MMsINC code: MMs03926167
Type: Neutral
Formula: C13H19NO2
SMILES:   OC1CCN(CC1CO)Cc1ccccc1
InChI:   InChI=1/C13H19NO2/c15-10-12-9-14(7-6-13(12)16)8-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.27819  SlogP: 1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102339  Sterimol/B1: 2.8159  Sterimol/B2: 4.05747  Sterimol/B3: 4.10904
  Sterimol/B4: 4.23882  Sterimol/L: 13.3317 
 
 Surface and Volume Properties
  Accessible surface: 453.491  Positive charged surface: 331.347  Negative charged surface: 122.144  Volume: 227.375
  Hydrophobic surface: 354.559  Hydrophilic surface: 98.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03926168
SIAL-ZINC04827715