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NCID-ZINC05923087

 MMsINC code: MMs02511445
Type: Neutral
Formula: C12H17FN2O7
SMILES:   FC1=CN(C2C(O)C(OC2CO)C(OC)OC)C(=O)NC1=O
InChI:   InChI=1/C12H17FN2O7/c1-20-11(21-2)9-8(17)7(6(4-16)22-9)15-3-5(13)10(18)14-12(15)19/h3,6-9,11,16-17H,4H2,1-2H3,(H,14,18,19)/t6-,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.273 g/mol  logS: -0.74871  SlogP: -1.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152505  Sterimol/B1: 4.05658  Sterimol/B2: 4.12636  Sterimol/B3: 4.38881
  Sterimol/B4: 5.53079  Sterimol/L: 13.511 
 
 Surface and Volume Properties
  Accessible surface: 502.595  Positive charged surface: 332.207  Negative charged surface: 170.388  Volume: 258.25
  Hydrophobic surface: 267.738  Hydrophilic surface: 234.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.