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CHEMBRIDGE-ZINC05013809

 MMsINC code: MMs00826567
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CCN(CC)CC)c1ccccc1C(=O)C
InChI:   InChI=1/C14H21NO2/c1-4-15(5-2)10-11-17-14-9-7-6-8-13(14)12(3)16/h6-9H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.29984  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727765  Sterimol/B1: 2.81864  Sterimol/B2: 3.55471  Sterimol/B3: 4.06472
  Sterimol/B4: 6.29596  Sterimol/L: 13.0982 
 
 Surface and Volume Properties
  Accessible surface: 487.072  Positive charged surface: 338.28  Negative charged surface: 148.791  Volume: 251.75
  Hydrophobic surface: 415.67  Hydrophilic surface: 71.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00826568
CHEMBRIDGE-ZINC05013809