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NCID-ZINC01557431

 MMsINC code: MMs02220620
Type: Neutral
Formula: C8H12O7
SMILES:   O(CC(C(C(O)=O)C(O)=O)CC(O)=O)C
InChI:   InChI=1/C8H12O7/c1-15-3-4(2-5(9)10)6(7(11)12)8(13)14/h4,6H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=16.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: 0.56457  SlogP: -0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251774  Sterimol/B1: 2.31148  Sterimol/B2: 2.99209  Sterimol/B3: 3.9995
  Sterimol/B4: 7.60895  Sterimol/L: 10.835 
 
 Surface and Volume Properties
  Accessible surface: 397.54  Positive charged surface: 278.331  Negative charged surface: 119.209  Volume: 181.25
  Hydrophobic surface: 149.689  Hydrophilic surface: 247.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02220621
NCID-ZINC01557431