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PUBCHEM-ZINC00001484

 MMsINC code: MMs02625407
Type: Neutral
Formula: C10H13FN2O5
SMILES:   FC1C(O)C(OC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.221 g/mol  logS: -0.41483  SlogP: -0.7219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697055  Sterimol/B1: 2.68466  Sterimol/B2: 2.74928  Sterimol/B3: 3.50541
  Sterimol/B4: 6.59503  Sterimol/L: 12.2457 
 
 Surface and Volume Properties
  Accessible surface: 439.282  Positive charged surface: 279.725  Negative charged surface: 159.557  Volume: 212.625
  Hydrophobic surface: 200.406  Hydrophilic surface: 238.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.