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PUBCHEM-ZINC06382385

 MMsINC code: MMs03697299
Type: Neutral
Formula: C13H21NO
SMILES:   OC(CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C13H21NO/c1-3-14(4-2)11-10-13(15)12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.90998  SlogP: 2.5474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102645  Sterimol/B1: 2.06767  Sterimol/B2: 3.381  Sterimol/B3: 3.75026
  Sterimol/B4: 6.66613  Sterimol/L: 13.5462 
 
 Surface and Volume Properties
  Accessible surface: 472.762  Positive charged surface: 321.546  Negative charged surface: 151.216  Volume: 231.75
  Hydrophobic surface: 391.295  Hydrophilic surface: 81.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03697300
PUBCHEM-ZINC06382385