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CHEMBLOCK-ZINC00105364

 MMsINC code: MMs00498167
Type: Neutral
Formula: C11H18N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(OCC)OCC
InChI:   InChI=1/C11H18N2O4/c1-4-16-9(17-5-2)7-13-6-8(3)10(14)12-11(13)15/h6,9H,4-5,7H2,1-3H3,(H,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -1.14444  SlogP: 0.8411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190889  Sterimol/B1: 2.37414  Sterimol/B2: 2.5753  Sterimol/B3: 5.32135
  Sterimol/B4: 7.34036  Sterimol/L: 12.1233 
 
 Surface and Volume Properties
  Accessible surface: 472.756  Positive charged surface: 336.88  Negative charged surface: 135.876  Volume: 233.625
  Hydrophobic surface: 320.081  Hydrophilic surface: 152.675
 
 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.