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PUBCHEM-ZINC05908662

 MMsINC code: MMs03440026
Type: Neutral
Formula: C13H21NO
SMILES:   OCC(NCc1ccc(cc1)CC)CC
InChI:   InChI=1/C13H21NO/c1-3-11-5-7-12(8-6-11)9-14-13(4-2)10-15/h5-8,13-15H,3-4,9-10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.44096  SlogP: 2.37587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599854  Sterimol/B1: 2.99149  Sterimol/B2: 3.43084  Sterimol/B3: 4.24555
  Sterimol/B4: 4.29008  Sterimol/L: 14.6679 
 
 Surface and Volume Properties
  Accessible surface: 479.079  Positive charged surface: 345.809  Negative charged surface: 133.269  Volume: 235.375
  Hydrophobic surface: 375.34  Hydrophilic surface: 103.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03440027
PUBCHEM-ZINC05908662