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PUBCHEM-ZINC04666304

 MMsINC code: MMs03150215
Type: Neutral
Formula: C16H25NO2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C16H25NO2/c1-4-6-7-13(5-2)12-17-16(18)14-8-10-15(19-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,17,18)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -4.37302  SlogP: 3.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540911  Sterimol/B1: 2.38817  Sterimol/B2: 2.52853  Sterimol/B3: 4.57289
  Sterimol/B4: 7.66301  Sterimol/L: 17.9805 
 
 Surface and Volume Properties
  Accessible surface: 565.384  Positive charged surface: 406.208  Negative charged surface: 159.176  Volume: 287.875
  Hydrophobic surface: 470.603  Hydrophilic surface: 94.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.