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PUBCHEM-ZINC04097032

 MMsINC code: MMs03090213
Type: Neutral
Formula: C6H10O5
SMILES:   O1C(C(O)C)C(O)C(O)C1=O
InChI:   InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=49.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.13286  SlogP: -1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273791  Sterimol/B1: 2.92877  Sterimol/B2: 3.44383  Sterimol/B3: 3.84764
  Sterimol/B4: 4.11005  Sterimol/L: 9.46487 
 
 Surface and Volume Properties
  Accessible surface: 327.918  Positive charged surface: 220.94  Negative charged surface: 106.978  Volume: 138.375
  Hydrophobic surface: 113.495  Hydrophilic surface: 214.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03090214
PUBCHEM-ZINC04097032