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AURORAFEINCHEMIE-ZINC04028087

 MMsINC code: MMs00462579
Type: Ionized
Formula: C6H7O7-
SMILES:   O1C(C(O)C(=O)[O-])C(O)C(O)C1=O
InChI:   InChI=1/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=40.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.115 g/mol  logS: 0.20378  SlogP: -4.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203243  Sterimol/B1: 2.52289  Sterimol/B2: 2.92589  Sterimol/B3: 4.22064
  Sterimol/B4: 4.59733  Sterimol/L: 10.0961 
 
 Surface and Volume Properties
  Accessible surface: 327.844  Positive charged surface: 166.748  Negative charged surface: 161.096  Volume: 139.875
  Hydrophobic surface: 72.3721  Hydrophilic surface: 255.4719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00462578
AURORAFEINCHEMIE-ZINC04028087