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CHEMBRIDGE-ZINC02901132

 MMsINC code: MMs00739035
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCCNCCCC)c1c(cccc1C)C
InChI:   InChI=1/C16H27NO/c1-4-5-11-17-12-6-7-13-18-16-14(2)9-8-10-15(16)3/h8-10,17H,4-7,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -2.97088  SlogP: 3.85214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296821  Sterimol/B1: 2.22028  Sterimol/B2: 3.62851  Sterimol/B3: 4.72551
  Sterimol/B4: 4.76478  Sterimol/L: 19.6326 
 
 Surface and Volume Properties
  Accessible surface: 578.711  Positive charged surface: 427.437  Negative charged surface: 151.274  Volume: 289.125
  Hydrophobic surface: 532.229  Hydrophilic surface: 46.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00739036
CHEMBRIDGE-ZINC02901132