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CHEMBRIDGE-ZINC04845275

 MMsINC code: MMs00801630
Type: Tautomer
Formula: C23H24FNO5
SMILES:   Fc1ccccc1C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1
InChI:   InChI=1/C23H24FNO5/c1-3-30-16-11-9-15(10-12-16)21(26)19-20(17-7-4-5-8-18(17)24)25(13-6-14-29-2)23(28)22(19)27/h4-5,7-12,20,26H,3,6,13-14H2,1-2H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.445 g/mol  logS: -4.87958  SlogP: 3.7781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524971  Sterimol/B1: 3.63629  Sterimol/B2: 3.80039  Sterimol/B3: 4.18834
  Sterimol/B4: 8.34981  Sterimol/L: 20.5177 
 
 Surface and Volume Properties
  Accessible surface: 688.579  Positive charged surface: 448.319  Negative charged surface: 240.26  Volume: 388.375
  Hydrophobic surface: 552.891  Hydrophilic surface: 135.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00801627
CHEMBRIDGE-ZINC04845275