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PUBCHEM-ZINC05997122

 MMsINC code: MMs03481135
Type: Ionized
Formula: C10H14N2O8-2
SMILES:   O(C(=O)N(CCN(CC(=O)[O-])C(OC)=O)CC(=O)[O-])C
InChI:   InChI=1/C10H16N2O8/c1-19-9(17)11(5-7(13)14)3-4-12(6-8(15)16)10(18)20-2/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.228 g/mol  logS: -0.38992  SlogP: -3.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766431  Sterimol/B1: 2.9041  Sterimol/B2: 3.52591  Sterimol/B3: 4.93119
  Sterimol/B4: 6.91408  Sterimol/L: 13.0453 
 
 Surface and Volume Properties
  Accessible surface: 508.209  Positive charged surface: 328.949  Negative charged surface: 179.26  Volume: 245
  Hydrophobic surface: 275.195  Hydrophilic surface: 233.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03481134
PUBCHEM-ZINC05997122