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PUBCHEM-ZINC06561882

 MMsINC code: MMs03795821
Type: Neutral
Formula: C5H6O7
SMILES:   OC(C(C(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C5H6O7/c6-2(5(11)12)1(3(7)8)4(9)10/h1-2,6H,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.01783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.096 g/mol  logS: 0.868  SlogP: -1.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255484  Sterimol/B1: 2.64777  Sterimol/B2: 3.4959  Sterimol/B3: 3.81942
  Sterimol/B4: 4.4309  Sterimol/L: 9.63038 
 
 Surface and Volume Properties
  Accessible surface: 313.335  Positive charged surface: 179.161  Negative charged surface: 134.174  Volume: 128.375
  Hydrophobic surface: 31.3117  Hydrophilic surface: 282.0233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs03795822
PUBCHEM-ZINC06561882