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NCID-ZINC05048198

 MMsINC code: MMs02432547
Type: Neutral
Formula: C7H12O7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)C=O
InChI:   InChI=1/C7H12O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,4-7,9,11-14H,2H2/t4-,5-,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=78.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 1.05826  SlogP: -3.8097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993919  Sterimol/B1: 2.74341  Sterimol/B2: 3.12021  Sterimol/B3: 3.74856
  Sterimol/B4: 3.94068  Sterimol/L: 12.9274 
 
 Surface and Volume Properties
  Accessible surface: 377.942  Positive charged surface: 233.26  Negative charged surface: 144.681  Volume: 171.625
  Hydrophobic surface: 96.7305  Hydrophilic surface: 281.2115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02432548
NCID-ZINC05048198