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CHEMBLOCK-ZINC04137068

 MMsINC code: MMs00543418
Type: Neutral
Formula: C17H15FN2O2
SMILES:   Fc1cc2c([nH]c(-c3ncccc3)c2CCCC(O)=O)cc1
InChI:   InChI=1/C17H15FN2O2/c18-11-7-8-14-13(10-11)12(4-3-6-16(21)22)17(20-14)15-5-1-2-9-19-15/h1-2,5,7-10,20H,3-4,6H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.317 g/mol  logS: -3.19016  SlogP: 3.77627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651255  Sterimol/B1: 2.56349  Sterimol/B2: 3.11821  Sterimol/B3: 3.66438
  Sterimol/B4: 10.1328  Sterimol/L: 12.9155 
 
 Surface and Volume Properties
  Accessible surface: 528.065  Positive charged surface: 304.523  Negative charged surface: 218.348  Volume: 278.125
  Hydrophobic surface: 401.597  Hydrophilic surface: 126.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00543419
CHEMBLOCK-ZINC04137068