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PUBCHEM-ZINC05794564

 MMsINC code: MMs03389193
Type: Neutral
Formula: C15H25NO
SMILES:   O(CCCN(CC)CC)c1c(cccc1C)C
InChI:   InChI=1/C15H25NO/c1-5-16(6-2)11-8-12-17-15-13(3)9-7-10-14(15)4/h7,9-10H,5-6,8,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.51028  SlogP: 3.41414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626879  Sterimol/B1: 2.43433  Sterimol/B2: 3.1412  Sterimol/B3: 4.45875
  Sterimol/B4: 5.90064  Sterimol/L: 15.1583 
 
 Surface and Volume Properties
  Accessible surface: 526.526  Positive charged surface: 370.187  Negative charged surface: 156.339  Volume: 270.875
  Hydrophobic surface: 477.839  Hydrophilic surface: 48.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03389194
PUBCHEM-ZINC05794564