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MAYBRIDGE-ZINC00153358

 MMsINC code: MMs02142380
Type: Neutral
Formula: C7H4FNO4
SMILES:   Fc1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.11 g/mol  logS: -2.43949  SlogP: 1.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.81777e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.45376
  Sterimol/B4: 5.21423  Sterimol/L: 11.2272 
 
 Surface and Volume Properties
  Accessible surface: 326.746  Positive charged surface: 128.12  Negative charged surface: 198.625  Volume: 139
  Hydrophobic surface: 150.608  Hydrophilic surface: 176.138
 
 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


MMs02142381
MAYBRIDGE-ZINC00153358