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KEYORGANICS-ZINC04105129

 MMsINC code: MMs02122920
Type: Neutral
Formula: C10H10FNO4
SMILES:   Fc1ccc(OCC(=O)NCC(O)=O)cc1
InChI:   InChI=1/C10H10FNO4/c11-7-1-3-8(4-2-7)16-6-9(13)12-5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.191 g/mol  logS: -1.89865  SlogP: 0.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849275  Sterimol/B1: 2.37423  Sterimol/B2: 2.37649  Sterimol/B3: 2.54889
  Sterimol/B4: 5.27792  Sterimol/L: 15.8252 
 
 Surface and Volume Properties
  Accessible surface: 431.918  Positive charged surface: 243.341  Negative charged surface: 188.577  Volume: 194.875
  Hydrophobic surface: 266.944  Hydrophilic surface: 164.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02122921
KEYORGANICS-ZINC04105129