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CHEMBRIDGE-ZINC02822394

 MMsINC code: MMs00719259
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCOCCNC(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C15H25NO2/c1-4-14(3)16-9-10-17-11-12-18-15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.67495  SlogP: 2.77852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07654  Sterimol/B1: 2.36878  Sterimol/B2: 4.23655  Sterimol/B3: 4.9768
  Sterimol/B4: 5.14974  Sterimol/L: 17.2862 
 
 Surface and Volume Properties
  Accessible surface: 574.364  Positive charged surface: 423.273  Negative charged surface: 151.091  Volume: 281
  Hydrophobic surface: 517.572  Hydrophilic surface: 56.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719260
CHEMBRIDGE-ZINC02822394