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CHEMBRIDGE-ZINC01120441

 MMsINC code: MMs00664335
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H22FNO5/c1-29-17-5-2-4-15(12-17)20-19(21(26)14-7-9-16(24)10-8-14)22(27)23(28)25(20)13-18-6-3-11-30-18/h2,4-5,7-10,12,18-20H,3,6,11,13H2,1H3/t18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.80132  SlogP: 3.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21966  Sterimol/B1: 2.1073  Sterimol/B2: 4.9726  Sterimol/B3: 4.97615
  Sterimol/B4: 10.077  Sterimol/L: 14.9632 
 
 Surface and Volume Properties
  Accessible surface: 629.174  Positive charged surface: 409.723  Negative charged surface: 219.451  Volume: 376.375
  Hydrophobic surface: 519.914  Hydrophilic surface: 109.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00664334
CHEMBRIDGE-ZINC01120441