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ENAMINE-ZINC00127433

 MMsINC code: MMs01224797
Type: Neutral
Formula: C13H19NO2
SMILES:   Oc1ccc(O)cc1CN1CCCCCC1
InChI:   InChI=1/C13H19NO2/c15-12-5-6-13(16)11(9-12)10-14-7-3-1-2-4-8-14/h5-6,9,15-16H,1-4,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.48835  SlogP: 2.7402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208521  Sterimol/B1: 2.90434  Sterimol/B2: 4.18851  Sterimol/B3: 4.19108
  Sterimol/B4: 4.64278  Sterimol/L: 12.2782 
 
 Surface and Volume Properties
  Accessible surface: 429.409  Positive charged surface: 313.458  Negative charged surface: 115.95  Volume: 227.25
  Hydrophobic surface: 338.465  Hydrophilic surface: 90.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01224798
ENAMINE-ZINC00127433