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PUBCHEM-ZINC03742244

 MMsINC code: MMs03067203
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1cc(ccc1)C)c(cc(c2)C)C
InChI:   InChI=1/C19H19NO2/c1-11-5-4-6-14(8-11)19-16(10-17(21)22)15-9-12(2)7-13(3)18(15)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)=60.926 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: 0.0802644  Sterimol/B1: 2.68118  Sterimol/B2: 3.53282  Sterimol/B3: 4.73678
  Sterimol/B4: 7.63122  Sterimol/L: 15.1084 
 
 Surface and Volume Properties
  Accessible surface: 551.697  Positive charged surface: 328.991  Negative charged surface: 218.708  Volume: 298
  Hydrophobic surface: 450.059  Hydrophilic surface: 101.638
 
 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


MMs03067204
PUBCHEM-ZINC03742244