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SIAL-ZINC04529315

 MMsINC code: MMs03917091
Type: Ionized
Formula: C12H18N2O8-2
SMILES:   O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.282 g/mol  logS: -0.12654  SlogP: -9.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268052  Sterimol/B1: 3.80711  Sterimol/B2: 5.31637  Sterimol/B3: 5.5388
  Sterimol/B4: 5.76305  Sterimol/L: 12.7734 
 
 Surface and Volume Properties
  Accessible surface: 536.473  Positive charged surface: 268.881  Negative charged surface: 267.592  Volume: 275.5
  Hydrophobic surface: 165.153  Hydrophilic surface: 371.32
 
 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:


MMs03917090
SIAL-ZINC04529315