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TYGER-ZINC04203152

 MMsINC code: MMs03950522
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C1C(C)C([NH2+]C1C)C(=O)[O-]
InChI:   InChI=1/C8H13NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h3-6,9H,1-2H3,(H,10,11)(H,12,13)/p-1/t3-,4+,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.48174  SlogP: -3.9274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.640798  Sterimol/B1: 2.24959  Sterimol/B2: 3.06427  Sterimol/B3: 4.47922
  Sterimol/B4: 5.77515  Sterimol/L: 9.8824 
 
 Surface and Volume Properties
  Accessible surface: 341.402  Positive charged surface: 193.446  Negative charged surface: 147.956  Volume: 166.25
  Hydrophobic surface: 141.648  Hydrophilic surface: 199.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03950521
TYGER-ZINC04203152