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NCID-ZINC05923081

 MMsINC code: MMs02511442
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)=128.831 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: 0.193362  Sterimol/B1: 3.7111  Sterimol/B2: 4.48671  Sterimol/B3: 4.50143
  Sterimol/B4: 5.02647  Sterimol/L: 13.5694 
 
 Surface and Volume Properties
  Accessible surface: 488.038  Positive charged surface: 354.648  Negative charged surface: 133.39  Volume: 258.375
  Hydrophobic surface: 313.558  Hydrophilic surface: 174.48
 
 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.