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PUBCHEM-ZINC06620946

 MMsINC code: MMs03823925
Type: Tautomer
Formula: C23H24FNO5
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cc(OCCC)ccc1
InChI:   InChI=1/C23H24FNO5/c1-3-12-30-18-6-4-5-16(14-18)20-19(21(26)15-7-9-17(24)10-8-15)22(27)23(28)25(20)11-13-29-2/h4-10,14,20,26H,3,11-13H2,1-2H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.936 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: 0.109438  Sterimol/B1: 3.19545  Sterimol/B2: 3.81212  Sterimol/B3: 4.10019
  Sterimol/B4: 9.7074  Sterimol/L: 17.3109 
 
 Surface and Volume Properties
  Accessible surface: 681.267  Positive charged surface: 455.594  Negative charged surface: 225.673  Volume: 386.625
  Hydrophobic surface: 559.847  Hydrophilic surface: 121.42
 
 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:


MMs03823922
PUBCHEM-ZINC06620946