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AURORAFEINCHEMIE-ZINC06779598

 MMsINC code: MMs00481335
Type: Neutral
Formula: C23H22FNO5
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O
InChI:   InChI=1/C23H22FNO5/c1-13(2)21(25-22(27)17-6-4-5-7-18(17)24)23(28)29-12-15-11-20(26)30-19-10-14(3)8-9-16(15)19/h4-11,13,21H,12H2,1-3H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -6.62888  SlogP: 3.43432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360966  Sterimol/B1: 2.91176  Sterimol/B2: 3.29242  Sterimol/B3: 4.36793
  Sterimol/B4: 7.45153  Sterimol/L: 20.5714 
 
 Surface and Volume Properties
  Accessible surface: 678.323  Positive charged surface: 366.252  Negative charged surface: 312.071  Volume: 379.875
  Hydrophobic surface: 520.328  Hydrophilic surface: 157.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.