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NCID-ZINC01647351

 MMsINC code: MMs02287869
Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1N(CC=C)C(=O)N(C=C1C)COCCO
InChI:   InChI=1/C11H16N2O4/c1-3-4-13-10(15)9(2)7-12(11(13)16)8-17-6-5-14/h3,7,14H,1,4-6,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.17154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -0.35985  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22731  Sterimol/B1: 2.1895  Sterimol/B2: 3.14678  Sterimol/B3: 4.81338
  Sterimol/B4: 8.01105  Sterimol/L: 12.2135 
 
 Surface and Volume Properties
  Accessible surface: 464.792  Positive charged surface: 322.001  Negative charged surface: 142.79  Volume: 228.625
  Hydrophobic surface: 290.9  Hydrophilic surface: 173.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.