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NCID-ZINC04773499

 MMsINC code: MMs02403355
Type: Ionized
Formula: C13H13FNO4-
SMILES:   Fc1cc2n(ccc2cc1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H13FNO4/c14-8-2-1-7-3-4-15(9(7)5-8)13-12(18)11(17)10(6-16)19-13/h1-5,10-13,16-17H,6H2/q-1/t10-,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.248 g/mol  logS: -1.49988  SlogP: 0.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109817  Sterimol/B1: 3.54425  Sterimol/B2: 3.63846  Sterimol/B3: 3.80314
  Sterimol/B4: 6.07755  Sterimol/L: 13.4687 
 
 Surface and Volume Properties
  Accessible surface: 447.208  Positive charged surface: 240.14  Negative charged surface: 200.934  Volume: 231
  Hydrophobic surface: 315.327  Hydrophilic surface: 131.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02403354
NCID-ZINC04773499