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CHEMBLOCK-ZINC00031825

 MMsINC code: MMs00485678
Type: Neutral
Formula: C10H7F4NO5
SMILES:   FC(F)(COc1ccc(cc1[N+](=O)[O-])C(O)=O)C(F)F
InChI:   InChI=1/C10H7F4NO5/c11-9(12)10(13,14)4-20-7-2-1-5(8(16)17)3-6(7)15(18)19/h1-3,9H,4H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.16 g/mol  logS: -3.42634  SlogP: 3.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414258  Sterimol/B1: 2.46483  Sterimol/B2: 3.11975  Sterimol/B3: 3.429
  Sterimol/B4: 6.67424  Sterimol/L: 13.9381 
 
 Surface and Volume Properties
  Accessible surface: 436.916  Positive charged surface: 154.35  Negative charged surface: 282.566  Volume: 209.25
  Hydrophobic surface: 132.8  Hydrophilic surface: 304.116
 
 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


MMs00485679
CHEMBLOCK-ZINC00031825