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PUBCHEM-ZINC03870004

 MMsINC code: MMs03079149
Type: Ionized
Formula: C8H13O8-
SMILES:   OC(C(O)C(O)CO)C(O)CC(=O)C(=O)[O-]
InChI:   InChI=1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=58.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.184 g/mol  logS: 0.9526  SlogP: -4.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819513  Sterimol/B1: 2.73374  Sterimol/B2: 2.99212  Sterimol/B3: 3.51762
  Sterimol/B4: 4.15123  Sterimol/L: 14.6461 
 
 Surface and Volume Properties
  Accessible surface: 409.233  Positive charged surface: 235.968  Negative charged surface: 173.265  Volume: 190.5
  Hydrophobic surface: 123.988  Hydrophilic surface: 285.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  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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MMs03079148
PUBCHEM-ZINC03870004