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PUBCHEM-ZINC05488664

 MMsINC code: MMs03284037
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2c(nc3c1CCCC3C)cc(cc2C)C
InChI:   InChI=1/C17H19NO2/c1-9-7-11(3)14-13(8-9)18-16-10(2)5-4-6-12(16)15(14)17(19)20/h7-8,10H,4-6H2,1-3H3,(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.18124  SlogP: 3.98961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542699  Sterimol/B1: 2.65347  Sterimol/B2: 3.09071  Sterimol/B3: 3.20887
  Sterimol/B4: 7.80199  Sterimol/L: 13.1251 
 
 Surface and Volume Properties
  Accessible surface: 485.32  Positive charged surface: 316.203  Negative charged surface: 164.197  Volume: 266.875
  Hydrophobic surface: 385.369  Hydrophilic surface: 99.951
 
 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


MMs03284038
PUBCHEM-ZINC05488664