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PUBCHEM-ZINC02035131

 MMsINC code: MMs02860879
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CCN(C(C)C)C(C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C16H25NO2/c1-12(2)17(13(3)4)9-10-19-16-8-6-7-15(11-16)14(5)18/h6-8,11-13H,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.95426  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698973  Sterimol/B1: 2.36133  Sterimol/B2: 2.5215  Sterimol/B3: 4.8392
  Sterimol/B4: 6.33746  Sterimol/L: 15.4563 
 
 Surface and Volume Properties
  Accessible surface: 524.412  Positive charged surface: 339.624  Negative charged surface: 184.789  Volume: 285
  Hydrophobic surface: 409.59  Hydrophilic surface: 114.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02860880
PUBCHEM-ZINC02035131