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COMGENEX-ZINC06735662

 MMsINC code: MMs01197859
Type: Neutral
Formula: C19H19NO2
SMILES:   OC(=O)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H19NO2/c1-12-7-8-14(13(2)9-12)16(10-19(21)22)17-11-20-18-6-4-3-5-15(17)18/h3-9,11,16,20H,10H2,1-2H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.366 g/mol  logS: -4.17787  SlogP: 4.39134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27177  Sterimol/B1: 2.54114  Sterimol/B2: 4.25644  Sterimol/B3: 4.6352
  Sterimol/B4: 8.29443  Sterimol/L: 14.2656 
 
 Surface and Volume Properties
  Accessible surface: 529.805  Positive charged surface: 308.127  Negative charged surface: 217.217  Volume: 294.25
  Hydrophobic surface: 408.902  Hydrophilic surface: 120.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01197860
COMGENEX-ZINC06735662