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PUBCHEM-ZINC06161191

 MMsINC code: MMs03572463
Type: Tautomer
Formula: C21H20FNO6
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCOCCO)C(=O)C/1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H20FNO6/c22-15-6-4-13(5-7-15)19(26)17-18(14-2-1-3-16(25)12-14)23(21(28)20(17)27)8-10-29-11-9-24/h1-7,12,18,24-26H,8-11H2/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.39 g/mol  logS: -3.73573  SlogP: 2.0574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199516  Sterimol/B1: 2.271  Sterimol/B2: 3.79906  Sterimol/B3: 5.71572
  Sterimol/B4: 7.39602  Sterimol/L: 15.9064 
 
 Surface and Volume Properties
  Accessible surface: 621.704  Positive charged surface: 398.256  Negative charged surface: 223.448  Volume: 359.75
  Hydrophobic surface: 419.86  Hydrophilic surface: 201.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03572460
PUBCHEM-ZINC06161191