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NCID-ZINC01769289

 MMsINC code: MMs02370792
Type: Ionized
Formula: C11H16N2O8-2
SMILES:   O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.255 g/mol  logS: -0.56447  SlogP: -9.8541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200556  Sterimol/B1: 4.03715  Sterimol/B2: 4.27937  Sterimol/B3: 4.50112
  Sterimol/B4: 4.50181  Sterimol/L: 12.0815 
 
 Surface and Volume Properties
  Accessible surface: 518.995  Positive charged surface: 254.103  Negative charged surface: 264.891  Volume: 261.25
  Hydrophobic surface: 153.553  Hydrophilic surface: 365.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02370791
NCID-ZINC01769289