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ENAMINE-ZINC07156513

 MMsINC code: MMs01723306
Type: Ionized
Formula: C20H13F2N2O4-
SMILES:   FC(F)Oc1ccccc1\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O
InChI:   InChI=1/C20H14F2N2O4/c21-20(22)28-16-4-2-1-3-11(16)9-12-7-8-24-17(12)23-15-10-13(19(26)27)5-6-14(15)18(24)25/h1-6,9-10,20H,7-8H2,(H,26,27)/p-1/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.33 g/mol  logS: -4.76363  SlogP: 3.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762145  Sterimol/B1: 2.2502  Sterimol/B2: 4.39834  Sterimol/B3: 5.54165
  Sterimol/B4: 6.16542  Sterimol/L: 17.168 
 
 Surface and Volume Properties
  Accessible surface: 601.914  Positive charged surface: 314.964  Negative charged surface: 286.951  Volume: 324.25
  Hydrophobic surface: 378.415  Hydrophilic surface: 223.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs01723305
ENAMINE-ZINC07156513