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OAKWOOD-ZINC02389572

 MMsINC code: MMs02543662
Type: Neutral
Formula: C8H6FNO2
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)/b7-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.139 g/mol  logS: -0.9912  SlogP: 1.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000903831  Sterimol/B1: 2.16536  Sterimol/B2: 2.18987  Sterimol/B3: 2.49576
  Sterimol/B4: 5.10638  Sterimol/L: 12.148 
 
 Surface and Volume Properties
  Accessible surface: 334.185  Positive charged surface: 200.575  Negative charged surface: 133.61  Volume: 143.5
  Hydrophobic surface: 216.698  Hydrophilic surface: 117.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02543663
OAKWOOD-ZINC02389572