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PUBCHEM-ZINC00384265

 MMsINC code: MMs02668903
Type: Neutral
Formula: C20H19NO3
SMILES:   OC(=O)C(CC(=O)c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H19NO3/c1-13-7-9-14(10-8-13)19(22)11-16(20(23)24)17-12-21(2)18-6-4-3-5-15(17)18/h3-10,12,16H,11H2,1-2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -3.92931  SlogP: 4.28712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110333  Sterimol/B1: 3.34341  Sterimol/B2: 3.90376  Sterimol/B3: 5.06347
  Sterimol/B4: 5.78439  Sterimol/L: 16.9713 
 
 Surface and Volume Properties
  Accessible surface: 586.728  Positive charged surface: 349.517  Negative charged surface: 233.757  Volume: 318.375
  Hydrophobic surface: 478.386  Hydrophilic surface: 108.342
 
 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


MMs02668904
PUBCHEM-ZINC00384265