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NCID-ZINC01558490

 MMsINC code: MMs02221475
Type: Ionized
Formula: C11H14N2O8-2
SMILES:   O=C([O-])C[NH+](CC(=O)[O-])C1CC1[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H16N2O8/c14-8(15)2-12(3-9(16)17)6-1-7(6)13(4-10(18)19)5-11(20)21/h6-7H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.239 g/mol  logS: -0.71331  SlogP: -10.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2455  Sterimol/B1: 2.37565  Sterimol/B2: 2.56267  Sterimol/B3: 5.35491
  Sterimol/B4: 6.34184  Sterimol/L: 12.8702 
 
 Surface and Volume Properties
  Accessible surface: 458.734  Positive charged surface: 228.726  Negative charged surface: 230.007  Volume: 251.625
  Hydrophobic surface: 145.189  Hydrophilic surface: 313.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 8  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02221474
NCID-ZINC01558490