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PUBCHEM-ZINC06279947

 MMsINC code: MMs03655189
Type: Ionized
Formula: C12H8FO3-
SMILES:   Fc1cc(ccc1)-c1oc(C)c(c1)C(=O)[O-]
InChI:   InChI=1/C12H9FO3/c1-7-10(12(14)15)6-11(16-7)8-3-2-4-9(13)5-8/h2-6H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.191 g/mol  logS: -4.21693  SlogP: 1.75762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00721206  Sterimol/B1: 2.3722  Sterimol/B2: 2.37467  Sterimol/B3: 2.4568
  Sterimol/B4: 6.34499  Sterimol/L: 13.1275 
 
 Surface and Volume Properties
  Accessible surface: 409.696  Positive charged surface: 187.816  Negative charged surface: 221.88  Volume: 194.25
  Hydrophobic surface: 317.807  Hydrophilic surface: 91.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03655188
PUBCHEM-ZINC06279947