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LOPAC-ZINC03872447

 MMsINC code: MMs02125959
Type: Ionized
Formula: C8H8O5-2
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)[O-]
InChI:   InChI=1/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/p-2/t3-,4+,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.147 g/mol  logS: -0.45994  SlogP: -2.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258444  Sterimol/B1: 2.65184  Sterimol/B2: 3.52025  Sterimol/B3: 3.85125
  Sterimol/B4: 5.02074  Sterimol/L: 8.86814 
 
 Surface and Volume Properties
  Accessible surface: 327.597  Positive charged surface: 165.29  Negative charged surface: 162.307  Volume: 149.25
  Hydrophobic surface: 151.418  Hydrophilic surface: 176.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs02125958
LOPAC-ZINC03872447