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ENAMINE-ZINC03887090

 MMsINC code: MMs01528377
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC1(CC)CC
InChI:   InChI=1/C9H14N2O4/c1-3-9(4-2)7(14)11(5-6(12)13)8(15)10-9/h3-5H2,1-2H3,(H,10,15)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.05121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.08829  SlogP: 0.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199765  Sterimol/B1: 2.54977  Sterimol/B2: 3.8824  Sterimol/B3: 4.00471
  Sterimol/B4: 6.55512  Sterimol/L: 11.2481 
 
 Surface and Volume Properties
  Accessible surface: 390.906  Positive charged surface: 246.214  Negative charged surface: 144.692  Volume: 193.75
  Hydrophobic surface: 182.4  Hydrophilic surface: 208.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01528378
ENAMINE-ZINC03887090