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PUBCHEM-ZINC05012328

 MMsINC code: MMs03189345
Type: Neutral
Formula: C9H11FN2O6
SMILES:   FC1=CNC(=O)N(C1=O)C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H11FN2O6/c10-3-1-11-9(17)12(7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,17)/t4-,5+,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.193 g/mol  logS: -0.26089  SlogP: -2.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103969  Sterimol/B1: 2.82147  Sterimol/B2: 3.69994  Sterimol/B3: 3.98815
  Sterimol/B4: 5.50855  Sterimol/L: 11.0254 
 
 Surface and Volume Properties
  Accessible surface: 409.091  Positive charged surface: 254.675  Negative charged surface: 154.416  Volume: 197.625
  Hydrophobic surface: 181.472  Hydrophilic surface: 227.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03189346
PUBCHEM-ZINC05012328