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ENAMINE-ZINC06322261

 MMsINC code: MMs01661712
Type: Neutral
Formula: C20H24BrNO4
SMILES:   Brc1ccc(OCC(OCC(=O)NC23CC4CC(C2)CC(C3)C4)=O)cc1
InChI:   InChI=1/C20H24BrNO4/c21-16-1-3-17(4-2-16)25-12-19(24)26-11-18(23)22-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,13-15H,5-12H2,(H,22,23)/t13-,14+,15-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.319 g/mol  logS: -5.93287  SlogP: 3.4561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0344073  Sterimol/B1: 2.96374  Sterimol/B2: 3.62332  Sterimol/B3: 3.62592
  Sterimol/B4: 5.33282  Sterimol/L: 20.8845 
 
 Surface and Volume Properties
  Accessible surface: 649.784  Positive charged surface: 404.377  Negative charged surface: 245.407  Volume: 357.375
  Hydrophobic surface: 566.946  Hydrophilic surface: 82.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.