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PUBCHEM-ZINC04655644

 MMsINC code: MMs03147748
Type: Neutral
Formula: C17H27NO
SMILES:   O(CCNC)C1(CCCCC1C)c1ccccc1C
InChI:   InChI=1/C17H27NO/c1-14-8-4-5-10-16(14)17(19-13-12-18-3)11-7-6-9-15(17)2/h4-5,8,10,15,18H,6-7,9,11-13H2,1-3H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.41485  SlogP: 3.94792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293144  Sterimol/B1: 2.15183  Sterimol/B2: 3.38915  Sterimol/B3: 6.06602
  Sterimol/B4: 6.90067  Sterimol/L: 12.8379 
 
 Surface and Volume Properties
  Accessible surface: 499.585  Positive charged surface: 376.458  Negative charged surface: 123.127  Volume: 288.75
  Hydrophobic surface: 470.835  Hydrophilic surface: 28.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03147749
PUBCHEM-ZINC04655644