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ASINEX-ZINC02338381

 MMsINC code: MMs00269422
Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1NC(=O)NC(C)=C1CC(OCCCC)=O
InChI:   InChI=1/C11H16N2O4/c1-3-4-5-17-9(14)6-8-7(2)12-11(16)13-10(8)15/h3-6H2,1-2H3,(H2,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -2.06309  SlogP: 0.8332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525905  Sterimol/B1: 2.97417  Sterimol/B2: 3.62912  Sterimol/B3: 4.16924
  Sterimol/B4: 4.27012  Sterimol/L: 16.0217 
 
 Surface and Volume Properties
  Accessible surface: 471.757  Positive charged surface: 315.591  Negative charged surface: 156.165  Volume: 223
  Hydrophobic surface: 274.535  Hydrophilic surface: 197.222
 
 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.