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CHEMBLOCK-ZINC00706534

 MMsINC code: MMs00506698
Type: Neutral
Formula: C19H13FN2O6
SMILES:   Fc1ccccc1N1C(=O)\C(=C/c2ccc(OCC(O)=O)cc2)\C(=O)NC1=O
InChI:   InChI=1/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.319 g/mol  logS: -4.87017  SlogP: 1.9555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374918  Sterimol/B1: 2.84837  Sterimol/B2: 4.17535  Sterimol/B3: 4.21465
  Sterimol/B4: 4.31633  Sterimol/L: 20.1895 
 
 Surface and Volume Properties
  Accessible surface: 606.633  Positive charged surface: 322.742  Negative charged surface: 283.891  Volume: 319.75
  Hydrophobic surface: 376.097  Hydrophilic surface: 230.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00506699
CHEMBLOCK-ZINC00706534