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PUBCHEM-ZINC03121789

 MMsINC code: MMs02996542
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(NC(=O)N(CC)CC)C(O)=O
InChI:   InChI=1/C6H12N2O4/c1-3-8(4-2)5(9)7-12-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: -0.33734  SlogP: 0.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921159  Sterimol/B1: 2.41668  Sterimol/B2: 2.60533  Sterimol/B3: 3.30364
  Sterimol/B4: 6.12653  Sterimol/L: 12.1386 
 
 Surface and Volume Properties
  Accessible surface: 369.231  Positive charged surface: 236.446  Negative charged surface: 132.785  Volume: 158
  Hydrophobic surface: 172.985  Hydrophilic surface: 196.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.