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ENAMINE-ZINC03442855

 MMsINC code: MMs01445299
Type: Neutral
Formula: C12H14N2O4
SMILES:   O(C(=O)c1cc(ccc1)C)CC(=O)NC(=O)NC
InChI:   InChI=1/C12H14N2O4/c1-8-4-3-5-9(6-8)11(16)18-7-10(15)14-12(17)13-2/h3-6H,7H2,1-2H3,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.64163  SlogP: 0.60742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068796  Sterimol/B1: 2.37741  Sterimol/B2: 2.51234  Sterimol/B3: 3.02313
  Sterimol/B4: 5.35638  Sterimol/L: 17.9348 
 
 Surface and Volume Properties
  Accessible surface: 503.003  Positive charged surface: 334.777  Negative charged surface: 168.226  Volume: 234.75
  Hydrophobic surface: 347.957  Hydrophilic surface: 155.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.