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CHEMBRIDGE-ZINC03000777

 MMsINC code: MMs00749553
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CCCCNCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C17H27NO3/c1-4-7-15-14-16(20-3)8-9-17(15)21-12-6-5-10-18-11-13-19-2/h4,8-9,14,18H,1,5-7,10-13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.95692  SlogP: 2.81867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287139  Sterimol/B1: 2.51522  Sterimol/B2: 3.92731  Sterimol/B3: 4.03032
  Sterimol/B4: 7.32238  Sterimol/L: 19.4191 
 
 Surface and Volume Properties
  Accessible surface: 641.507  Positive charged surface: 522.354  Negative charged surface: 119.152  Volume: 316.875
  Hydrophobic surface: 563.004  Hydrophilic surface: 78.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00749554
CHEMBRIDGE-ZINC03000777