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NCID-ZINC05843468

 MMsINC code: MMs02506164
Type: Neutral
Formula: C11H13F3N2O5
SMILES:   FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)CC1O)CO
InChI:   InChI=1/C11H13F3N2O5/c1-5-3-16(9(20)15-8(5)19)7-2-6(18)10(4-17,21-7)11(12,13)14/h3,6-7,17-18H,2,4H2,1H3,(H,15,19,20)/t6-,7+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.228 g/mol  logS: -1.3759  SlogP: 0.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106295  Sterimol/B1: 2.86258  Sterimol/B2: 3.37287  Sterimol/B3: 3.49166
  Sterimol/B4: 6.65524  Sterimol/L: 12.7907 
 
 Surface and Volume Properties
  Accessible surface: 459.77  Positive charged surface: 261.808  Negative charged surface: 197.962  Volume: 235.125
  Hydrophobic surface: 185.073  Hydrophilic surface: 274.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.