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PUBCHEM-ZINC03871123

 MMsINC code: MMs03080220
Type: Neutral
Formula: C9H11FN2O6
SMILES:   FC=1N(C2OC(CO)C(O)C2O)C(=O)NC(=O)C=1
InChI:   InChI=1/C9H11FN2O6/c10-4-1-5(14)11-9(17)12(4)8-7(16)6(15)3(2-13)18-8/h1,3,6-8,13,15-16H,2H2,(H,11,14,17)/t3-,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.193 g/mol  logS: -0.5501  SlogP: -2.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11081  Sterimol/B1: 2.99272  Sterimol/B2: 3.80771  Sterimol/B3: 4.06685
  Sterimol/B4: 4.34112  Sterimol/L: 11.2908 
 
 Surface and Volume Properties
  Accessible surface: 403.447  Positive charged surface: 266.011  Negative charged surface: 137.437  Volume: 197.625
  Hydrophobic surface: 159.799  Hydrophilic surface: 243.648
 
 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: no related molecules available.