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PUBCHEM-ZINC06524159

 MMsINC code: MMs03782247
Type: Neutral
Formula: C9H10FIN2O4
SMILES:   IC1=CN(C2OC(CC2F)CO)C(=O)NC1=O
InChI:   InChI=1/C9H10FIN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2,4-5,8,14H,1,3H2,(H,12,15,16)/t4-,5+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.091 g/mol  logS: -2.67601  SlogP: 0.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145596  Sterimol/B1: 3.12004  Sterimol/B2: 3.14611  Sterimol/B3: 4.35224
  Sterimol/B4: 4.38994  Sterimol/L: 13.2858 
 
 Surface and Volume Properties
  Accessible surface: 438.403  Positive charged surface: 227.769  Negative charged surface: 210.634  Volume: 218.125
  Hydrophobic surface: 255.956  Hydrophilic surface: 182.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.