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CHEMBRIDGE-ZINC02902530

 MMsINC code: MMs00739456
Type: Neutral
Formula: C16H27NO
SMILES:   O(CCCCCNCCCC)c1ccc(cc1)C
InChI:   InChI=1/C16H27NO/c1-3-4-12-17-13-6-5-7-14-18-16-10-8-15(2)9-11-16/h8-11,17H,3-7,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.32563  SlogP: 3.93382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111512  Sterimol/B1: 2.41054  Sterimol/B2: 2.45001  Sterimol/B3: 3.81948
  Sterimol/B4: 4.02576  Sterimol/L: 21.9656 
 
 Surface and Volume Properties
  Accessible surface: 594.06  Positive charged surface: 444.161  Negative charged surface: 149.898  Volume: 289.875
  Hydrophobic surface: 546.815  Hydrophilic surface: 47.245
 
 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


MMs00739457
CHEMBRIDGE-ZINC02902530