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PUBCHEM-ZINC05488663

 MMsINC code: MMs03284035
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2c(nc3c1CCCCC3)cc(cc2C)C
InChI:   InChI=1/C17H19NO2/c1-10-8-11(2)15-14(9-10)18-13-7-5-3-4-6-12(13)16(15)17(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.49469  SlogP: 3.81868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051304  Sterimol/B1: 2.48394  Sterimol/B2: 2.94684  Sterimol/B3: 3.22772
  Sterimol/B4: 7.48631  Sterimol/L: 13.7666 
 
 Surface and Volume Properties
  Accessible surface: 481.613  Positive charged surface: 305  Negative charged surface: 171.844  Volume: 265.5
  Hydrophobic surface: 396.263  Hydrophilic surface: 85.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03284036
PUBCHEM-ZINC05488663