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CHEMBRIDGE-ZINC02903186

 MMsINC code: MMs00739656
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCCNCCCC)c1ccccc1C
InChI:   InChI=1/C14H23NO/c1-3-4-10-15-11-7-12-16-14-9-6-5-8-13(14)2/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.60864  SlogP: 3.15362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155305  Sterimol/B1: 2.41209  Sterimol/B2: 2.51593  Sterimol/B3: 3.89184
  Sterimol/B4: 4.8989  Sterimol/L: 18.3626 
 
 Surface and Volume Properties
  Accessible surface: 531.646  Positive charged surface: 393.87  Negative charged surface: 137.776  Volume: 253.75
  Hydrophobic surface: 488.193  Hydrophilic surface: 43.453
 
 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


MMs00739657
CHEMBRIDGE-ZINC02903186