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AURORAFEINCHEMIE-ZINC06095503

 MMsINC code: MMs00476756
Type: Neutral
Formula: C16H9ClFNO4
SMILES:   Clc1c2OC(Cc2cc2c1onc2-c1ccccc1F)C(O)=O
InChI:   InChI=1/C16H9ClFNO4/c17-12-14-7(6-11(22-14)16(20)21)5-9-13(19-23-15(9)12)8-3-1-2-4-10(8)18/h1-5,11H,6H2,(H,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.702 g/mol  logS: -5.53245  SlogP: 3.67537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407303  Sterimol/B1: 2.24214  Sterimol/B2: 2.40194  Sterimol/B3: 3.70681
  Sterimol/B4: 7.71536  Sterimol/L: 15.2232 
 
 Surface and Volume Properties
  Accessible surface: 518.002  Positive charged surface: 234.959  Negative charged surface: 278.27  Volume: 268.75
  Hydrophobic surface: 384.363  Hydrophilic surface: 133.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00476757
AURORAFEINCHEMIE-ZINC06095503