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PUBCHEM-ZINC05005421

 MMsINC code: MMs03188783
Type: Neutral
Formula: C8H12N2O4
SMILES:   O1CCN(CCN2CCOC2=O)C1=O
InChI:   InChI=1/C8H12N2O4/c11-7-9(3-5-13-7)1-2-10-4-6-14-8(10)12/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.17502  SlogP: -0.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644653  Sterimol/B1: 2.0823  Sterimol/B2: 2.58493  Sterimol/B3: 2.84515
  Sterimol/B4: 5.16506  Sterimol/L: 12.5463 
 
 Surface and Volume Properties
  Accessible surface: 388.61  Positive charged surface: 300.363  Negative charged surface: 88.247  Volume: 178
  Hydrophobic surface: 261.156  Hydrophilic surface: 127.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.