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CHEMBRIDGE-ZINC04845370

 MMsINC code: MMs00801762
Type: Neutral
Formula: C14H21NO2
SMILES:   O1CCN(CC1)CCOc1cc(ccc1)CC
InChI:   InChI=1/C14H21NO2/c1-2-13-4-3-5-14(12-13)17-11-8-15-6-9-16-10-7-15/h3-5,12H,2,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.61377  SlogP: 1.95997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992018  Sterimol/B1: 2.22962  Sterimol/B2: 3.87985  Sterimol/B3: 3.94256
  Sterimol/B4: 6.50669  Sterimol/L: 13.9129 
 
 Surface and Volume Properties
  Accessible surface: 498.51  Positive charged surface: 388.023  Negative charged surface: 110.487  Volume: 249.625
  Hydrophobic surface: 456.789  Hydrophilic surface: 41.721
 
 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


MMs00801763
CHEMBRIDGE-ZINC04845370