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ENAMINE-ZINC03569415

 MMsINC code: MMs01513101
Type: Neutral
Formula: C21H17FN2O5
SMILES:   Fc1ccc(cc1)CNC(=O)COC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O
InChI:   InChI=1/C21H17FN2O5/c1-2-9-24-19(26)16-8-5-14(10-17(16)20(24)27)21(28)29-12-18(25)23-11-13-3-6-15(22)7-4-13/h2-8,10H,1,9,11-12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.374 g/mol  logS: -5.04814  SlogP: 2.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023059  Sterimol/B1: 2.35369  Sterimol/B2: 2.7804  Sterimol/B3: 4.49798
  Sterimol/B4: 5.74553  Sterimol/L: 23.1736 
 
 Surface and Volume Properties
  Accessible surface: 684.235  Positive charged surface: 376.825  Negative charged surface: 307.41  Volume: 354.875
  Hydrophobic surface: 456.333  Hydrophilic surface: 227.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.