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NCID-ZINC01599495

 MMsINC code: MMs02252771
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(C(OC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C7H12O5/c1-4(8)6(9)12-5(2)7(10)11-3/h4-5,8H,1-3H3/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=36.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.85876  SlogP: -0.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933316  Sterimol/B1: 2.24681  Sterimol/B2: 3.19161  Sterimol/B3: 3.98694
  Sterimol/B4: 4.50876  Sterimol/L: 12.7453 
 
 Surface and Volume Properties
  Accessible surface: 385.968  Positive charged surface: 272.972  Negative charged surface: 112.996  Volume: 162.625
  Hydrophobic surface: 225.263  Hydrophilic surface: 160.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.