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PUBCHEM-ZINC04097032

 MMsINC code: MMs03090214
Type: Ionized
Formula: C6H9O5-
SMILES:   O1C(C(O)C)C([O-])C(O)C1=O
InChI:   InChI=1/C6H9O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7,9H,1H3/q-1/t2-,3-,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=39.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.133 g/mol  logS: 0.06134  SlogP: -1.5474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279093  Sterimol/B1: 2.71155  Sterimol/B2: 3.23725  Sterimol/B3: 3.56985
  Sterimol/B4: 4.79086  Sterimol/L: 9.22599 
 
 Surface and Volume Properties
  Accessible surface: 311.818  Positive charged surface: 176.065  Negative charged surface: 135.752  Volume: 133.125
  Hydrophobic surface: 129.73  Hydrophilic surface: 182.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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:


MMs03090213
PUBCHEM-ZINC04097032