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NCID-ZINC04429954

 MMsINC code: MMs02387899
Type: Neutral
Formula: C7H12O7
SMILES:   O1CC(O)C(O)C(O)C1(O)C(OC)=O
InChI:   InChI=1/C7H12O7/c1-13-6(11)7(12)5(10)4(9)3(8)2-14-7/h3-5,8-10,12H,2H2,1H3/t3-,4-,5+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=79.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.46401  SlogP: -3.0391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182521  Sterimol/B1: 3.25378  Sterimol/B2: 3.27434  Sterimol/B3: 3.87441
  Sterimol/B4: 4.19809  Sterimol/L: 11.2998 
 
 Surface and Volume Properties
  Accessible surface: 370.412  Positive charged surface: 285.332  Negative charged surface: 85.0801  Volume: 167.875
  Hydrophobic surface: 183.472  Hydrophilic surface: 186.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02387900
NCID-ZINC04429954