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PUBCHEM-ZINC02981115

 MMsINC code: MMs02973336
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CCOCCNC(C)C)c1cccc(C)c1C
InChI:   InChI=1/C15H25NO2/c1-12(2)16-8-9-17-10-11-18-15-7-5-6-13(3)14(15)4/h5-7,12,16H,8-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.63365  SlogP: 2.69684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113379  Sterimol/B1: 2.47846  Sterimol/B2: 3.23408  Sterimol/B3: 5.09042
  Sterimol/B4: 6.66575  Sterimol/L: 16.1533 
 
 Surface and Volume Properties
  Accessible surface: 568.703  Positive charged surface: 418.893  Negative charged surface: 149.81  Volume: 280.875
  Hydrophobic surface: 512.148  Hydrophilic surface: 56.555
 
 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


MMs02973337
PUBCHEM-ZINC02981115