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MAYBRIDGE-ZINC03467725

 MMsINC code: MMs02162247
Type: Ionized
Formula: C10H14N2O6-2
SMILES:   O=C(NCC(=O)[O-])CCCCC(=O)NCC(=O)[O-]
InChI:   InChI=1/C10H16N2O6/c13-7(11-5-9(15)16)3-1-2-4-8(14)12-6-10(17)18/h1-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: -0.61564  SlogP: -3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148713  Sterimol/B1: 2.37232  Sterimol/B2: 2.37845  Sterimol/B3: 3.09907
  Sterimol/B4: 4.03675  Sterimol/L: 19.5135 
 
 Surface and Volume Properties
  Accessible surface: 504.657  Positive charged surface: 298.199  Negative charged surface: 206.458  Volume: 228
  Hydrophobic surface: 217.956  Hydrophilic surface: 286.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02162246
MAYBRIDGE-ZINC03467725