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PUBCHEM-ZINC05888167

 MMsINC code: MMs03430185
Type: Tautomer
Formula: C16H13FO5
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)C(=O)CC(=O)C(OC)=O
InChI:   InChI=1/C16H13FO5/c1-21-16(20)14(19)9-13(18)15-7-6-12(22-15)8-10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.273 g/mol  logS: -4.31363  SlogP: 2.32437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501452  Sterimol/B1: 3.18045  Sterimol/B2: 3.7084  Sterimol/B3: 3.90916
  Sterimol/B4: 6.42366  Sterimol/L: 17.1244 
 
 Surface and Volume Properties
  Accessible surface: 549.633  Positive charged surface: 325.672  Negative charged surface: 223.961  Volume: 269.875
  Hydrophobic surface: 434.329  Hydrophilic surface: 115.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03430184
PUBCHEM-ZINC05888167