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PUBCHEM-ZINC00319549

 MMsINC code: MMs02653055
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)CC(Cc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C19H19NO2/c1-20-13-17(16-9-5-6-10-18(16)20)15(12-19(21)22)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -3.49896  SlogP: 4.33847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168226  Sterimol/B1: 2.47144  Sterimol/B2: 2.57059  Sterimol/B3: 6.92732
  Sterimol/B4: 7.46833  Sterimol/L: 14.7995 
 
 Surface and Volume Properties
  Accessible surface: 542.873  Positive charged surface: 337.188  Negative charged surface: 203.176  Volume: 298
  Hydrophobic surface: 453.19  Hydrophilic surface: 89.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02653056
PUBCHEM-ZINC00319549