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COMGENEX-ZINC00323656

 MMsINC code: MMs01122707
Type: Neutral
Formula: C17H12FNO2
SMILES:   Fc1ccccc1-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C17H12FNO2/c1-10-6-7-15-12(8-10)13(17(20)21)9-16(19-15)11-4-2-3-5-14(11)18/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.286 g/mol  logS: -5.1069  SlogP: 4.04752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425948  Sterimol/B1: 2.19507  Sterimol/B2: 2.51191  Sterimol/B3: 3.97588
  Sterimol/B4: 6.71637  Sterimol/L: 15.1235 
 
 Surface and Volume Properties
  Accessible surface: 493.463  Positive charged surface: 259.693  Negative charged surface: 222.989  Volume: 257
  Hydrophobic surface: 386.772  Hydrophilic surface: 106.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01122708
COMGENEX-ZINC00323656