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CHEMBRIDGE-ZINC02900003

 MMsINC code: MMs00738673
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCNCCCC)c1ccccc1C(C)C
InChI:   InChI=1/C16H27NO/c1-4-5-11-17-12-8-13-18-16-10-7-6-9-15(16)14(2)3/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.63908  SlogP: 3.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291449  Sterimol/B1: 3.60169  Sterimol/B2: 3.64665  Sterimol/B3: 3.81681
  Sterimol/B4: 6.1034  Sterimol/L: 18.1991 
 
 Surface and Volume Properties
  Accessible surface: 578.524  Positive charged surface: 434.736  Negative charged surface: 143.789  Volume: 288.875
  Hydrophobic surface: 497.28  Hydrophilic surface: 81.244
 
 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


MMs00738674
CHEMBRIDGE-ZINC02900003