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CHEMBRIDGE-ZINC03001135

 MMsINC code: MMs00749824
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CCNCCOC)c1ccc(cc1CC=C)C
InChI:   InChI=1/C15H23NO2/c1-4-5-14-12-13(2)6-7-15(14)18-11-9-16-8-10-17-3/h4,6-7,12,16H,1,5,8-11H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.97692  SlogP: 2.33829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134407  Sterimol/B1: 3.0245  Sterimol/B2: 3.26477  Sterimol/B3: 5.03326
  Sterimol/B4: 7.50102  Sterimol/L: 15.7262 
 
 Surface and Volume Properties
  Accessible surface: 560.187  Positive charged surface: 426.925  Negative charged surface: 133.262  Volume: 274.625
  Hydrophobic surface: 494.107  Hydrophilic surface: 66.08
 
 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


MMs00749825
CHEMBRIDGE-ZINC03001135