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IBS-ZINC02126384

 MMsINC code: MMs01791538
Type: Neutral
Formula: C21H15FN2O4
SMILES:   Fc1cc2c(OC=C(C3NC(Cc4c3[nH]c3c4cccc3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C21H15FN2O4/c22-10-5-6-17-13(7-10)20(25)14(9-28-17)19-18-12(8-16(24-19)21(26)27)11-3-1-2-4-15(11)23-18/h1-7,9,16,19,23-24H,8H2,(H,26,27)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.359 g/mol  logS: -4.94373  SlogP: 3.20167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801328  Sterimol/B1: 3.13604  Sterimol/B2: 3.30483  Sterimol/B3: 4.45898
  Sterimol/B4: 9.69952  Sterimol/L: 14.8876 
 
 Surface and Volume Properties
  Accessible surface: 588.091  Positive charged surface: 297.103  Negative charged surface: 285.669  Volume: 327.375
  Hydrophobic surface: 447.014  Hydrophilic surface: 141.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.