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NCID-ZINC01753093

 MMsINC code: MMs02363029
Type: Ionized
Formula: C8H13O4-
SMILES:   O1C(C)(C)C(O)(C(=O)[O-])C1(C)C
InChI:   InChI=1/C8H14O4/c1-6(2)8(11,5(9)10)7(3,4)12-6/h11H,1-4H3,(H,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.188 g/mol  logS: -1.24461  SlogP: -0.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494922  Sterimol/B1: 2.4363  Sterimol/B2: 2.98259  Sterimol/B3: 4.89832
  Sterimol/B4: 5.47051  Sterimol/L: 8.29872 
 
 Surface and Volume Properties
  Accessible surface: 343.668  Positive charged surface: 205.009  Negative charged surface: 138.659  Volume: 165.875
  Hydrophobic surface: 177.881  Hydrophilic surface: 165.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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: 1
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Parent related molecule:


MMs02363028
NCID-ZINC01753093