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PUBCHEM-ZINC05908660

 MMsINC code: MMs03440023
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5784 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: 0.0589668  Sterimol/B1: 2.9924  Sterimol/B2: 3.44002  Sterimol/B3: 4.25558
  Sterimol/B4: 4.27505  Sterimol/L: 14.6696 
 
 Surface and Volume Properties
  Accessible surface: 478.502  Positive charged surface: 341.956  Negative charged surface: 136.545  Volume: 235.625
  Hydrophobic surface: 376.207  Hydrophilic surface: 102.295
 
 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


MMs03440024
PUBCHEM-ZINC05908660