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CHEMBRIDGE-ZINC03000822

 MMsINC code: MMs00749591
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CCCNCCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C17H27NO3/c1-4-7-15-14-16(20-3)8-9-17(15)21-13-6-11-18-10-5-12-19-2/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)=53.1811 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: 0.0194148  Sterimol/B1: 3.02329  Sterimol/B2: 3.04041  Sterimol/B3: 4.91592
  Sterimol/B4: 6.35048  Sterimol/L: 20.7663 
 
 Surface and Volume Properties
  Accessible surface: 642.131  Positive charged surface: 514.958  Negative charged surface: 127.174  Volume: 317.125
  Hydrophobic surface: 553.495  Hydrophilic surface: 88.636
 
 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


MMs00749592
CHEMBRIDGE-ZINC03000822