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CHEMBRIDGE-ZINC02844378

 MMsINC code: MMs00725188
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCNC1CCCC1)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C17H25NO2/c1-3-6-14-13-16(19-2)9-10-17(14)20-12-11-18-15-7-4-5-8-15/h3,9-10,13,15,18H,1,4-8,11-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.36666  SlogP: 3.33467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671087  Sterimol/B1: 2.20821  Sterimol/B2: 3.14767  Sterimol/B3: 4.12323
  Sterimol/B4: 8.33618  Sterimol/L: 16.8994 
 
 Surface and Volume Properties
  Accessible surface: 580.614  Positive charged surface: 441.032  Negative charged surface: 139.581  Volume: 301.25
  Hydrophobic surface: 516.226  Hydrophilic surface: 64.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725189
CHEMBRIDGE-ZINC02844378