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AURORAFEINCHEMIE-ZINC02637686

 MMsINC code: MMs00455274
Type: Neutral
Formula: C23H23FN2O4
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O
InChI:   InChI=1/C23H23FN2O4/c1-13(2)21(26-22(28)15-8-4-6-10-17(15)24)23(29)30-12-19(27)20-14(3)25-18-11-7-5-9-16(18)20/h4-11,13,21,25H,12H2,1-3H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.445 g/mol  logS: -5.66745  SlogP: 3.79592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842188  Sterimol/B1: 2.2376  Sterimol/B2: 3.57276  Sterimol/B3: 6.34098
  Sterimol/B4: 6.61163  Sterimol/L: 19.7192 
 
 Surface and Volume Properties
  Accessible surface: 692.374  Positive charged surface: 387.097  Negative charged surface: 300.457  Volume: 384.75
  Hydrophobic surface: 554.472  Hydrophilic surface: 137.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.