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ALFAAESAR-ZINC04202372

MMsINC code: MMs00024535

Type: Ionized
Formula: C8H7FNO2-
SMILES:   Fc1cc(ccc1)C(N)C(=O)[O-]
InChI:   InChI=1/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.147 g/mol  logS: -1.60107  SlogP: -0.3291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137185  Sterimol/B1: 2.75793  Sterimol/B2: 3.36197  Sterimol/B3: 3.87467
  Sterimol/B4: 5.10536  Sterimol/L: 10.46 
 
 Surface and Volume Properties
  Accessible surface: 332.394  Positive charged surface: 152.422  Negative charged surface: 179.973  Volume: 148.125
  Hydrophobic surface: 199.768  Hydrophilic surface: 132.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00024534
ALFAAESAR-ZINC04202372