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CHEMBRIDGE-ZINC00452848

 MMsINC code: MMs00619289
Type: Neutral
Formula: C14H8F3NO5
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(Oc2cc(ccc2)C(O)=O)cc1
InChI:   InChI=1/C14H8F3NO5/c15-14(16,17)9-4-5-12(11(7-9)18(21)22)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)=90.2812 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: 0.115519  Sterimol/B1: 2.31368  Sterimol/B2: 3.77016  Sterimol/B3: 5.22433
  Sterimol/B4: 5.69474  Sterimol/L: 13.5451 
 
 Surface and Volume Properties
  Accessible surface: 492.321  Positive charged surface: 181.095  Negative charged surface: 311.225  Volume: 247.25
  Hydrophobic surface: 213.157  Hydrophilic surface: 279.164
 
 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


MMs00619290
CHEMBRIDGE-ZINC00452848