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PUBCHEM-ZINC03752503

 MMsINC code: MMs03070254
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1cc(ccc1C)C)c(ccc2)C
InChI:   InChI=1/C19H19NO2/c1-11-7-8-12(2)15(9-11)19-16(10-17(21)22)14-6-4-5-13(3)18(14)20-19/h4-9,20H,10H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -5.20914  SlogP: 4.38723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201461  Sterimol/B1: 2.51598  Sterimol/B2: 2.91896  Sterimol/B3: 6.5246
  Sterimol/B4: 7.51638  Sterimol/L: 13.8617 
 
 Surface and Volume Properties
  Accessible surface: 543.067  Positive charged surface: 323.296  Negative charged surface: 216.167  Volume: 298.375
  Hydrophobic surface: 442.904  Hydrophilic surface: 100.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03070255
PUBCHEM-ZINC03752503