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PUBCHEM-ZINC05489294

 MMsINC code: MMs03284439
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1c2c(nc3c1CCCC3C)c(ccc2C)C
InChI:   InChI=1/C17H19NO2/c1-9-7-8-11(3)16-13(9)14(17(19)20)12-6-4-5-10(2)15(12)18-16/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)=88.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.86779  SlogP: 3.98961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663675  Sterimol/B1: 3.11607  Sterimol/B2: 3.21512  Sterimol/B3: 3.57195
  Sterimol/B4: 7.63198  Sterimol/L: 12.3741 
 
 Surface and Volume Properties
  Accessible surface: 481.133  Positive charged surface: 310.429  Negative charged surface: 164.626  Volume: 265.875
  Hydrophobic surface: 386.381  Hydrophilic surface: 94.752
 
 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


MMs03284440
PUBCHEM-ZINC05489294