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CHEMBRIDGE-ZINC03156318

 MMsINC code: MMs00752597
Type: Neutral
Formula: C13H16N2O4
SMILES:   O(C(=O)c1cc(N)cc(N)c1)CCOC(=O)C(C)=C
InChI:   InChI=1/C13H16N2O4/c1-8(2)12(16)18-3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -2.12972  SlogP: 1.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687451  Sterimol/B1: 2.19947  Sterimol/B2: 3.38302  Sterimol/B3: 4.91812
  Sterimol/B4: 6.17325  Sterimol/L: 15.6731 
 
 Surface and Volume Properties
  Accessible surface: 529.401  Positive charged surface: 351.241  Negative charged surface: 178.16  Volume: 252.75
  Hydrophobic surface: 296.251  Hydrophilic surface: 233.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.