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CHEMBRIDGE-ZINC04907067

 MMsINC code: MMs00810554
Type: Tautomer
Formula: C22H22FNO4
SMILES:   Fc1ccc(cc1)C\1N(CCCC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -5.25216  SlogP: 4.1516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670828  Sterimol/B1: 2.86134  Sterimol/B2: 3.70837  Sterimol/B3: 4.74573
  Sterimol/B4: 6.96971  Sterimol/L: 18.5469 
 
 Surface and Volume Properties
  Accessible surface: 627.964  Positive charged surface: 411.057  Negative charged surface: 216.906  Volume: 360.375
  Hydrophobic surface: 503.629  Hydrophilic surface: 124.335
 
 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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Parent related molecule:


MMs00810551
CHEMBRIDGE-ZINC04907067