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PUBCHEM-ZINC03639176

 MMsINC code: MMs03030717
Type: Neutral
Formula: C14H21NO
SMILES:   O1CCN(CC1)C(CCc1ccccc1)C
InChI:   InChI=1/C14H21NO/c1-13(15-9-11-16-12-10-15)7-8-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.13826  SlogP: 2.33987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114598  Sterimol/B1: 2.34418  Sterimol/B2: 2.36843  Sterimol/B3: 4.75851
  Sterimol/B4: 6.07531  Sterimol/L: 13.9995 
 
 Surface and Volume Properties
  Accessible surface: 460.771  Positive charged surface: 333.594  Negative charged surface: 127.176  Volume: 240.75
  Hydrophobic surface: 427.258  Hydrophilic surface: 33.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03030718
PUBCHEM-ZINC03639176