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NCID-ZINC05103372

 MMsINC code: MMs02439789
Type: Neutral
Formula: C13H15FN2O7
SMILES:   FCC1OC(N2C=CC(=O)NC2=O)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C13H15FN2O7/c1-6(17)21-10-8(5-14)23-12(11(10)22-7(2)18)16-4-3-9(19)15-13(16)20/h3-4,8,10-12H,5H2,1-2H3,(H,15,19,20)/t8-,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.268 g/mol  logS: -1.63402  SlogP: -0.3903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.547053  Sterimol/B1: 2.18412  Sterimol/B2: 4.52505  Sterimol/B3: 6.12192
  Sterimol/B4: 7.6436  Sterimol/L: 11.3456 
 
 Surface and Volume Properties
  Accessible surface: 501.767  Positive charged surface: 294.898  Negative charged surface: 206.869  Volume: 266.125
  Hydrophobic surface: 298.445  Hydrophilic surface: 203.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.