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CHEMBLOCK-ZINC00084257

 MMsINC code: MMs00495076
Type: Neutral
Formula: C14H8F3NO5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H8F3NO5/c15-14(16,17)11-7-9(18(21)22)4-5-12(11)23-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.214 g/mol  logS: -4.98377  SlogP: 4.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123966  Sterimol/B1: 2.31848  Sterimol/B2: 3.45325  Sterimol/B3: 5.3362
  Sterimol/B4: 6.40915  Sterimol/L: 13.9705 
 
 Surface and Volume Properties
  Accessible surface: 489.259  Positive charged surface: 176.997  Negative charged surface: 312.262  Volume: 248.75
  Hydrophobic surface: 211.752  Hydrophilic surface: 277.507
 
 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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Ions/Tautomers related molecules


MMs00495077
CHEMBLOCK-ZINC00084257