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PUBCHEM-ZINC03650246

 MMsINC code: MMs03033770
Type: Neutral
Formula: C7H14O5
SMILES:   O(C(C(O)C(O)C)C(O)C=O)C
InChI:   InChI=1/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: 0.51468  SlogP: -1.6971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191236  Sterimol/B1: 2.88731  Sterimol/B2: 3.32756  Sterimol/B3: 3.78104
  Sterimol/B4: 4.09601  Sterimol/L: 10.9619 
 
 Surface and Volume Properties
  Accessible surface: 354.563  Positive charged surface: 260.576  Negative charged surface: 93.9867  Volume: 164.625
  Hydrophobic surface: 184.961  Hydrophilic surface: 169.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.