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PEAKDALE-ZINC04229008

 MMsINC code: MMs02615799
Type: Neutral
Formula: C12H17NO4
SMILES:   O=C1N(CC(OC)=O)C(=O)CC2(C1)CCCC2
InChI:   InChI=1/C12H17NO4/c1-17-11(16)8-13-9(14)6-12(7-10(13)15)4-2-3-5-12/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -2.52589  SlogP: 0.8688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138289  Sterimol/B1: 2.97039  Sterimol/B2: 3.88588  Sterimol/B3: 4.00717
  Sterimol/B4: 5.04521  Sterimol/L: 13.5509 
 
 Surface and Volume Properties
  Accessible surface: 434.221  Positive charged surface: 319.949  Negative charged surface: 114.273  Volume: 223.875
  Hydrophobic surface: 333.783  Hydrophilic surface: 100.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.