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NCID-ZINC01629898

 MMsINC code: MMs02275267
Type: Neutral
Formula: C12H13F3N2O5
SMILES:   FC(F)(F)COCC1=CN(C2OC(C=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C12H13F3N2O5/c13-12(14,15)6-21-5-7-3-17(11(20)16-10(7)19)9-2-1-8(4-18)22-9/h1-3,8-9,18H,4-6H2,(H,16,19,20)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.239 g/mol  logS: -2.01777  SlogP: 0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110659  Sterimol/B1: 3.37826  Sterimol/B2: 4.28289  Sterimol/B3: 4.99234
  Sterimol/B4: 5.09756  Sterimol/L: 13.6466 
 
 Surface and Volume Properties
  Accessible surface: 493.47  Positive charged surface: 270.94  Negative charged surface: 222.53  Volume: 248.5
  Hydrophobic surface: 190.139  Hydrophilic surface: 303.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.