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PUBCHEM-ZINC02981037

 MMsINC code: MMs02973237
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CCOCCNC(C)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H27NO2/c1-12(2)17-6-7-18-8-9-19-16-14(4)10-13(3)11-15(16)5/h10-12,17H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.79412  SlogP: 3.00526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461292  Sterimol/B1: 2.35254  Sterimol/B2: 3.0852  Sterimol/B3: 3.31311
  Sterimol/B4: 6.74293  Sterimol/L: 16.3017 
 
 Surface and Volume Properties
  Accessible surface: 564.764  Positive charged surface: 420.438  Negative charged surface: 144.326  Volume: 297.75
  Hydrophobic surface: 512.349  Hydrophilic surface: 52.415
 
 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


MMs02973238
PUBCHEM-ZINC02981037