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PUBCHEM-ZINC05837768

 MMsINC code: MMs03408956
Type: Neutral
Formula: C15H25NO2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1C(C)C
InChI:   InChI=1/C15H25NO2/c1-11(2)14-7-5-6-8-15(14)18-10-13(17)9-16-12(3)4/h5-8,11-13,16-17H,9-10H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -2.84499  SlogP: 2.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624121  Sterimol/B1: 2.31852  Sterimol/B2: 2.75468  Sterimol/B3: 4.93111
  Sterimol/B4: 7.16952  Sterimol/L: 15.6152 
 
 Surface and Volume Properties
  Accessible surface: 550.651  Positive charged surface: 387.583  Negative charged surface: 163.068  Volume: 276.75
  Hydrophobic surface: 414.899  Hydrophilic surface: 135.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03408957
PUBCHEM-ZINC05837768