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PUBCHEM-ZINC03610050

 MMsINC code: MMs03021646
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCc1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C16H27NO/c1-3-17(4-2)13-9-15-18-14-8-12-16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -2.5184  SlogP: 3.36767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043733  Sterimol/B1: 2.084  Sterimol/B2: 3.10199  Sterimol/B3: 4.11198
  Sterimol/B4: 6.68141  Sterimol/L: 18.0144 
 
 Surface and Volume Properties
  Accessible surface: 581.893  Positive charged surface: 429.834  Negative charged surface: 152.059  Volume: 289.625
  Hydrophobic surface: 531.64  Hydrophilic surface: 50.253
 
 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


MMs03021647
PUBCHEM-ZINC03610050