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NCID-ZINC01651761

 MMsINC code: MMs02291063
Type: Neutral
Formula: C11H13F3N2O4
SMILES:   FC(F)(F)C1(OC(N2C=C(C)C(=O)NC2=O)CC1)CO
InChI:   InChI=1/C11H13F3N2O4/c1-6-4-16(9(19)15-8(6)18)7-2-3-10(5-17,20-7)11(12,13)14/h4,7,17H,2-3,5H2,1H3,(H,15,18,19)/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.229 g/mol  logS: -1.78021  SlogP: 1.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110571  Sterimol/B1: 2.48472  Sterimol/B2: 3.34674  Sterimol/B3: 3.53802
  Sterimol/B4: 6.79497  Sterimol/L: 12.8399 
 
 Surface and Volume Properties
  Accessible surface: 450.236  Positive charged surface: 249.031  Negative charged surface: 201.205  Volume: 228.75
  Hydrophobic surface: 208.851  Hydrophilic surface: 241.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.