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PUBCHEM-ZINC05631661

 MMsINC code: MMs03329570
Type: Ionized
Formula: C8H9NO6-2
SMILES:   O=C(\C=C(\O)/NC(CC(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C8H11NO6/c1-4(10)2-6(11)9-5(8(14)15)3-7(12)13/h2,5,9,11H,3H2,1H3,(H,12,13)(H,14,15)/p-2/b6-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.161 g/mol  logS: -0.32655  SlogP: -3.1771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840311  Sterimol/B1: 3.11163  Sterimol/B2: 3.68232  Sterimol/B3: 4.28147
  Sterimol/B4: 5.08895  Sterimol/L: 11.1324 
 
 Surface and Volume Properties
  Accessible surface: 388.623  Positive charged surface: 179.352  Negative charged surface: 209.271  Volume: 177.125
  Hydrophobic surface: 165.653  Hydrophilic surface: 222.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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: 1
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Parent related molecule:


MMs03329564
PUBCHEM-ZINC05631661