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ENAMINE-ZINC06535935

 MMsINC code: MMs01668005
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(CNC1CCCc2c1cccc2)CO
InChI:   InChI=1/C13H19NO2/c15-9-11(16)8-14-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-16H,3,5,7-9H2/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.62116  SlogP: 1.10227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050984  Sterimol/B1: 2.89512  Sterimol/B2: 3.05005  Sterimol/B3: 3.10061
  Sterimol/B4: 7.06925  Sterimol/L: 14.1709 
 
 Surface and Volume Properties
  Accessible surface: 452.169  Positive charged surface: 321.609  Negative charged surface: 130.56  Volume: 228.875
  Hydrophobic surface: 347.553  Hydrophilic surface: 104.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01668006
ENAMINE-ZINC06535935