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CHEMBRIDGE-ZINC02822626

 MMsINC code: MMs00719398
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCOCCN(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H25NO2/c1-13(2)14-5-7-15(8-6-14)18-12-11-17-10-9-16(3)4/h5-8,13H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.98015  SlogP: 2.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652178  Sterimol/B1: 3.4426  Sterimol/B2: 3.71662  Sterimol/B3: 4.36067
  Sterimol/B4: 4.97063  Sterimol/L: 17.0313 
 
 Surface and Volume Properties
  Accessible surface: 564.666  Positive charged surface: 455.259  Negative charged surface: 109.407  Volume: 279.875
  Hydrophobic surface: 514.315  Hydrophilic surface: 50.351
 
 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


MMs00719399
CHEMBRIDGE-ZINC02822626