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ACROSORGANICS-ZINC01764753

 MMsINC code: MMs00011916
Type: Neutral
Formula: C7H12O6
SMILES:   OC1C(O)CC(O)(CC1O)C(O)=O
InChI:   InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=54.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.6714  SlogP: -2.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224948  Sterimol/B1: 2.46597  Sterimol/B2: 2.61268  Sterimol/B3: 3.82215
  Sterimol/B4: 5.33865  Sterimol/L: 10.62 
 
 Surface and Volume Properties
  Accessible surface: 343.014  Positive charged surface: 236.517  Negative charged surface: 106.496  Volume: 157.25
  Hydrophobic surface: 108.875  Hydrophilic surface: 234.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00011917
ACROSORGANICS-ZINC01764753