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PUBCHEM-ZINC05131959

 MMsINC code: MMs03206892
Type: Ionized
Formula: C8H12N2O7-2
SMILES:   OC(NCC(=O)[O-])C[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H14N2O7/c11-5(9-1-6(12)13)2-10(3-7(14)15)4-8(16)17/h5,9,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.191 g/mol  logS: 0.32196  SlogP: -7.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172907  Sterimol/B1: 2.48108  Sterimol/B2: 3.48451  Sterimol/B3: 4.45734
  Sterimol/B4: 5.66862  Sterimol/L: 12.8775 
 
 Surface and Volume Properties
  Accessible surface: 420.902  Positive charged surface: 219.238  Negative charged surface: 201.665  Volume: 200.75
  Hydrophobic surface: 127.563  Hydrophilic surface: 293.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03206891
PUBCHEM-ZINC05131959