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PUBCHEM-ZINC05908626

 MMsINC code: MMs03439996
Type: Neutral
Formula: C13H21NO2
SMILES:   OCC(NCc1ccc(cc1)CC)(CO)C
InChI:   InChI=1/C13H21NO2/c1-3-11-4-6-12(7-5-11)8-14-13(2,9-15)10-16/h4-7,14-16H,3,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.03665  SlogP: 1.34827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728684  Sterimol/B1: 2.76126  Sterimol/B2: 3.81849  Sterimol/B3: 3.87126
  Sterimol/B4: 4.30522  Sterimol/L: 15.3958 
 
 Surface and Volume Properties
  Accessible surface: 477.358  Positive charged surface: 344.902  Negative charged surface: 132.456  Volume: 240.625
  Hydrophobic surface: 336.204  Hydrophilic surface: 141.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03439997
PUBCHEM-ZINC05908626