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PUBCHEM-ZINC01844639

 MMsINC code: MMs02823272
Type: Neutral
Formula: C14H23NO
SMILES:   OCCCCN(CCc1ccccc1)CC
InChI:   InChI=1/C14H23NO/c1-2-15(11-6-7-13-16)12-10-14-8-4-3-5-9-14/h3-5,8-9,16H,2,6-7,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -1.84601  SlogP: 2.32347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587162  Sterimol/B1: 2.37165  Sterimol/B2: 3.1681  Sterimol/B3: 3.30569
  Sterimol/B4: 7.5788  Sterimol/L: 16.1595 
 
 Surface and Volume Properties
  Accessible surface: 513.215  Positive charged surface: 366.475  Negative charged surface: 146.74  Volume: 253.75
  Hydrophobic surface: 436.219  Hydrophilic surface: 76.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02823273
PUBCHEM-ZINC01844639