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PUBCHEM-ZINC06020029

 MMsINC code: MMs03495172
Type: Neutral
Formula: C21H23FN2O4
SMILES:   FCC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C
InChI:   InChI=1/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.423 g/mol  logS: -4.59202  SlogP: 2.83377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638984  Sterimol/B1: 2.08939  Sterimol/B2: 4.11277  Sterimol/B3: 5.10396
  Sterimol/B4: 7.72889  Sterimol/L: 18.8046 
 
 Surface and Volume Properties
  Accessible surface: 664.829  Positive charged surface: 385.285  Negative charged surface: 279.544  Volume: 364.25
  Hydrophobic surface: 477.567  Hydrophilic surface: 187.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.