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PUBCHEM-ZINC01845963

 MMsINC code: MMs02823949
Type: Ionized
Formula: C6H9O5-
SMILES:   O(C(C(=O)[O-])C)C(=O)C(O)C
InChI:   InChI=1/C6H10O5/c1-3(7)6(10)11-4(2)5(8)9/h3-4,7H,1-2H3,(H,8,9)/p-1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=38.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.133 g/mol  logS: -0.70688  SlogP: -1.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959579  Sterimol/B1: 2.7468  Sterimol/B2: 3.29107  Sterimol/B3: 3.33862
  Sterimol/B4: 4.4385  Sterimol/L: 10.1564 
 
 Surface and Volume Properties
  Accessible surface: 343.925  Positive charged surface: 191.808  Negative charged surface: 152.117  Volume: 140.625
  Hydrophobic surface: 136.681  Hydrophilic surface: 207.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02823948
PUBCHEM-ZINC01845963