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PUBCHEM-ZINC05526213

 MMsINC code: MMs03297540
Type: Neutral
Formula: C6H12N2O3
SMILES:   O1CCN(NC(OC)=O)CC1
InChI:   InChI=1/C6H12N2O3/c1-10-6(9)7-8-2-4-11-5-3-8/h2-5H2,1H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.09572  SlogP: -0.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203503  Sterimol/B1: 2.56269  Sterimol/B2: 3.53227  Sterimol/B3: 3.70953
  Sterimol/B4: 4.32474  Sterimol/L: 10.4126 
 
 Surface and Volume Properties
  Accessible surface: 358.291  Positive charged surface: 309.821  Negative charged surface: 48.4706  Volume: 150.25
  Hydrophobic surface: 280.272  Hydrophilic surface: 78.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.