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ENAMINE-ZINC03492758

 MMsINC code: MMs01472187
Type: Neutral
Formula: C16H20N2O5
SMILES:   O(CC(=O)NCCOC)C(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C16H20N2O5/c1-12(19)18-14(10-13-6-4-3-5-7-13)16(21)23-11-15(20)17-8-9-22-2/h3-7,10H,8-9,11H2,1-2H3,(H,17,20)(H,18,19)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.345 g/mol  logS: -2.83312  SlogP: 0.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707406  Sterimol/B1: 2.29405  Sterimol/B2: 3.4165  Sterimol/B3: 3.8948
  Sterimol/B4: 11.0306  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 610.645  Positive charged surface: 427.399  Negative charged surface: 183.246  Volume: 303.875
  Hydrophobic surface: 486.324  Hydrophilic surface: 124.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.