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CHEMBRIDGE-ZINC04845396

 MMsINC code: MMs00801794
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCN(CC1)CCOc1cc(OCC)ccc1
InChI:   InChI=1/C14H21NO3/c1-2-17-13-4-3-5-14(12-13)18-11-8-15-6-9-16-10-7-15/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)=77.04 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: 0.0709475  Sterimol/B1: 2.36601  Sterimol/B2: 3.55832  Sterimol/B3: 4.45853
  Sterimol/B4: 6.39926  Sterimol/L: 16.0662 
 
 Surface and Volume Properties
  Accessible surface: 519.592  Positive charged surface: 407.614  Negative charged surface: 111.977  Volume: 258.125
  Hydrophobic surface: 471.39  Hydrophilic surface: 48.202
 
 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


MMs00801795
CHEMBRIDGE-ZINC04845396