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ENAMINE-ZINC03331001

 MMsINC code: MMs01376665
Type: Neutral
Formula: C15H20N2O5
SMILES:   o1cccc1C(=O)NCC(OCC(=O)N1CCCCCC1)=O
InChI:   InChI=1/C15H20N2O5/c18-13(17-7-3-1-2-4-8-17)11-22-14(19)10-16-15(20)12-6-5-9-21-12/h5-6,9H,1-4,7-8,10-11H2,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -2.71325  SlogP: 0.9552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310779  Sterimol/B1: 3.24594  Sterimol/B2: 3.67361  Sterimol/B3: 3.80283
  Sterimol/B4: 4.5447  Sterimol/L: 18.8896 
 
 Surface and Volume Properties
  Accessible surface: 567.134  Positive charged surface: 370.178  Negative charged surface: 196.956  Volume: 286
  Hydrophobic surface: 429.912  Hydrophilic surface: 137.222
 
 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.