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ENAMINE-ZINC03542719

 MMsINC code: MMs01499029
Type: Neutral
Formula: C15H16N2O6
SMILES:   O1CCOC=C1C(OCC(=O)NC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C15H16N2O6/c18-13(10-23-14(19)12-9-21-6-7-22-12)17-15(20)16-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.301 g/mol  logS: -2.69639  SlogP: 0.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258632  Sterimol/B1: 3.19583  Sterimol/B2: 3.57542  Sterimol/B3: 3.79195
  Sterimol/B4: 4.28726  Sterimol/L: 20.5011 
 
 Surface and Volume Properties
  Accessible surface: 589.92  Positive charged surface: 377.05  Negative charged surface: 212.87  Volume: 288.375
  Hydrophobic surface: 414.66  Hydrophilic surface: 175.26
 
 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.