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CHEMBRIDGE-ZINC04845353

 MMsINC code: MMs00801732
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCN(CC1)CCOc1ccc(OCC)cc1
InChI:   InChI=1/C14H21NO3/c1-2-17-13-3-5-14(6-4-13)18-12-9-15-7-10-16-11-8-15/h3-6H,2,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.00222  SlogP: 1.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755875  Sterimol/B1: 3.18877  Sterimol/B2: 3.72887  Sterimol/B3: 4.44018
  Sterimol/B4: 4.52264  Sterimol/L: 16.8803 
 
 Surface and Volume Properties
  Accessible surface: 521.705  Positive charged surface: 408.012  Negative charged surface: 113.693  Volume: 260.125
  Hydrophobic surface: 471.887  Hydrophilic surface: 49.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00801733
CHEMBRIDGE-ZINC04845353