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PUBCHEM-ZINC03752831

 MMsINC code: MMs03070469
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C19H19NO2/c1-12(2)13-7-9-14(10-8-13)19-16(11-18(21)22)15-5-3-4-6-17(15)20-19/h3-10,12,20H,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -5.60519  SlogP: 4.58537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543046  Sterimol/B1: 2.04288  Sterimol/B2: 3.91041  Sterimol/B3: 4.718
  Sterimol/B4: 6.39353  Sterimol/L: 15.8656 
 
 Surface and Volume Properties
  Accessible surface: 545.038  Positive charged surface: 324.739  Negative charged surface: 216.962  Volume: 296.625
  Hydrophobic surface: 402.965  Hydrophilic surface: 142.073
 
 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


MMs03070470
PUBCHEM-ZINC03752831