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CHEMBLOCK-ZINC01062131

 MMsINC code: MMs00512037
Type: Neutral
Formula: C20H17FN2O5
SMILES:   Fc1ccccc1COc1ccc(cc1OCC)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C20H17FN2O5/c1-2-27-17-10-12(9-14-18(24)22-20(26)23-19(14)25)7-8-16(17)28-11-13-5-3-4-6-15(13)21/h3-10H,2,11H2,1H3,(H2,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.363 g/mol  logS: -5.30195  SlogP: 2.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344505  Sterimol/B1: 2.45275  Sterimol/B2: 2.75622  Sterimol/B3: 3.65482
  Sterimol/B4: 9.99308  Sterimol/L: 18.1816 
 
 Surface and Volume Properties
  Accessible surface: 636.881  Positive charged surface: 372.62  Negative charged surface: 264.261  Volume: 336.625
  Hydrophobic surface: 424.114  Hydrophilic surface: 212.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.