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CHEMBRIDGE-ZINC04870229

 MMsINC code: MMs00807564
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCCC)c1ccccc1OCCCN(C)C
InChI:   InChI=1/C15H25NO2/c1-4-5-12-17-14-9-6-7-10-15(14)18-13-8-11-16(2)3/h6-7,9-10H,4-5,8,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.6295  SlogP: 3.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270247  Sterimol/B1: 2.01434  Sterimol/B2: 2.90375  Sterimol/B3: 3.34836
  Sterimol/B4: 9.54267  Sterimol/L: 16.8729 
 
 Surface and Volume Properties
  Accessible surface: 571.871  Positive charged surface: 457.128  Negative charged surface: 114.743  Volume: 278.625
  Hydrophobic surface: 535.523  Hydrophilic surface: 36.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00807565
CHEMBRIDGE-ZINC04870229