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COMGENEX-ZINC06688045

 MMsINC code: MMs01182766
Type: Neutral
Formula: C17H15NO4
SMILES:   o1c2c(nc1-c1cccc(C)c1OCC(O)=O)cc(cc2)C
InChI:   InChI=1/C17H15NO4/c1-10-6-7-14-13(8-10)18-17(22-14)12-5-3-4-11(2)16(12)21-9-15(19)20/h3-8H,9H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -5.38116  SlogP: 3.57504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250528  Sterimol/B1: 2.7371  Sterimol/B2: 3.09452  Sterimol/B3: 4.87231
  Sterimol/B4: 7.01779  Sterimol/L: 15.194 
 
 Surface and Volume Properties
  Accessible surface: 532.636  Positive charged surface: 307.245  Negative charged surface: 225.391  Volume: 277.625
  Hydrophobic surface: 405.297  Hydrophilic surface: 127.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01182767
COMGENEX-ZINC06688045