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PUBCHEM-ZINC05996898

 MMsINC code: MMs03480926
Type: Ionized
Formula: C11H16FNO3
SMILES:   Fc1ccc(cc1)C[NH2+]C(C[O-])(CO)CO
InChI:   InChI=1/C11H15FNO3/c12-10-3-1-9(2-4-10)5-13-11(6-14,7-15)8-16/h1-4,13-15H,5-8H2/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.251 g/mol  logS: -0.85987  SlogP: -0.6906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124724  Sterimol/B1: 2.79226  Sterimol/B2: 3.46309  Sterimol/B3: 4.18685
  Sterimol/B4: 5.2591  Sterimol/L: 13.152 
 
 Surface and Volume Properties
  Accessible surface: 429.471  Positive charged surface: 261.152  Negative charged surface: 168.319  Volume: 219.5
  Hydrophobic surface: 295.783  Hydrophilic surface: 133.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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:


MMs03480925
PUBCHEM-ZINC05996898