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PUBCHEM-ZINC03609871

 MMsINC code: MMs03021589
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC(CC)C)c1ccccc1C1CC1
InChI:   InChI=1/C16H25NO2/c1-3-12(2)17-10-14(18)11-19-16-7-5-4-6-15(16)13-8-9-13/h4-7,12-14,17-18H,3,8-11H2,1-2H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.94472  SlogP: 2.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649002  Sterimol/B1: 2.16598  Sterimol/B2: 3.53961  Sterimol/B3: 5.44102
  Sterimol/B4: 6.43484  Sterimol/L: 15.7689 
 
 Surface and Volume Properties
  Accessible surface: 565.586  Positive charged surface: 388.674  Negative charged surface: 176.912  Volume: 286.75
  Hydrophobic surface: 432.337  Hydrophilic surface: 133.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03021590
PUBCHEM-ZINC03609871