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PUBCHEM-ZINC02015216

 MMsINC code: MMs02851619
Type: Neutral
Formula: C7H12O6
SMILES:   O(C(=O)C(O)CC(O)=O)CC(O)C
InChI:   InChI=1/C7H12O6/c1-4(8)3-13-7(12)5(9)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=21.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.2014  SlogP: -1.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889577  Sterimol/B1: 2.34564  Sterimol/B2: 2.56702  Sterimol/B3: 3.78696
  Sterimol/B4: 5.51127  Sterimol/L: 11.6977 
 
 Surface and Volume Properties
  Accessible surface: 392.659  Positive charged surface: 257.966  Negative charged surface: 134.693  Volume: 166.25
  Hydrophobic surface: 150.459  Hydrophilic surface: 242.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02851620
PUBCHEM-ZINC02015216