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PUBCHEM-ZINC06091245

MMsINC code: MMs03537226

Type: Neutral
Formula: C9H9F2NO3
SMILES:   Fc1cc(cc(F)c1O)CC(N)C(O)=O
InChI:   InChI=1/C9H9F2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.171 g/mol  logS: -1.33512  SlogP: 0.62477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727275  Sterimol/B1: 2.64933  Sterimol/B2: 2.77081  Sterimol/B3: 3.25201
  Sterimol/B4: 5.0275  Sterimol/L: 12.3889 
 
 Surface and Volume Properties
  Accessible surface: 378.894  Positive charged surface: 200.646  Negative charged surface: 178.248  Volume: 174.625
  Hydrophobic surface: 194.143  Hydrophilic surface: 184.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.