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OAKWOOD-ZINC02389572

 MMsINC code: MMs02543663
Type: Ionized
Formula: C8H5FNO2-
SMILES:   F\C(=C/c1cccnc1)\C(=O)[O-]
InChI:   InChI=1/C8H6FNO2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-5H,(H,11,12)/p-1/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.131 g/mol  logS: -1.25165  SlogP: 0.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190252  Sterimol/B1: 2.19056  Sterimol/B2: 2.43359  Sterimol/B3: 2.44487
  Sterimol/B4: 4.8946  Sterimol/L: 11.775 
 
 Surface and Volume Properties
  Accessible surface: 335.475  Positive charged surface: 167.875  Negative charged surface: 167.6  Volume: 144.375
  Hydrophobic surface: 221.952  Hydrophilic surface: 113.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02543662
OAKWOOD-ZINC02389572