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NCID-ZINC04353452

 MMsINC code: MMs02383814
Type: Tautomer
Formula: C10H5F7O3
SMILES:   FC(F)(C(F)(F)/C(/O)=C\C(=O)c1occc1)C(F)(F)F
InChI:   InChI=1/C10H5F7O3/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-4,19H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.133 g/mol  logS: -4.11093  SlogP: 4.9968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292191  Sterimol/B1: 2.61643  Sterimol/B2: 2.70367  Sterimol/B3: 2.97042
  Sterimol/B4: 4.88429  Sterimol/L: 13.949 
 
 Surface and Volume Properties
  Accessible surface: 419.505  Positive charged surface: 111.629  Negative charged surface: 307.876  Volume: 198.5
  Hydrophobic surface: 185.086  Hydrophilic surface: 234.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02383810
NCID-ZINC04353452