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IBS-ZINC04870917

 MMsINC code: MMs01903864
Type: Tautomer
Formula: C23H18FNO5
SMILES:   Fc1ccccc1C\1N(Cc2occc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C23H18FNO5/c1-29-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)24)25(23(28)22(19)27)13-16-5-4-12-30-16/h2-12,20,26H,13H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.397 g/mol  logS: -5.72743  SlogP: 4.4111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16152  Sterimol/B1: 3.65064  Sterimol/B2: 3.89808  Sterimol/B3: 4.43948
  Sterimol/B4: 7.27424  Sterimol/L: 15.5253 
 
 Surface and Volume Properties
  Accessible surface: 574.706  Positive charged surface: 347.594  Negative charged surface: 227.112  Volume: 364.375
  Hydrophobic surface: 437.925  Hydrophilic surface: 136.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01903863
IBS-ZINC04870917