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PUBCHEM-ZINC06761082

 MMsINC code: MMs03854381
Type: Ionized
Formula: C8H13O8-
SMILES:   O1C(C(O)CO)C(O)C(O)CC1(O)C(=O)[O-]
InChI:   InChI=1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5+,6+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.61666  SlogP: -4.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251308  Sterimol/B1: 3.35475  Sterimol/B2: 3.60094  Sterimol/B3: 3.94874
  Sterimol/B4: 5.27007  Sterimol/L: 10.653 
 
 Surface and Volume Properties
  Accessible surface: 380.728  Positive charged surface: 227.23  Negative charged surface: 153.498  Volume: 186
  Hydrophobic surface: 138.967  Hydrophilic surface: 241.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03854380
PUBCHEM-ZINC06761082