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APOLLO-ZINC02525542

 MMsINC code: MMs00052671
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(=O)C(O)C(OCC)=O)CC
InChI:   InChI=1/C7H12O5/c1-3-11-6(9)5(8)7(10)12-4-2/h5,8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=22.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.85876  SlogP: -0.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875683  Sterimol/B1: 2.03618  Sterimol/B2: 2.96525  Sterimol/B3: 3.09959
  Sterimol/B4: 7.13807  Sterimol/L: 10.4352 
 
 Surface and Volume Properties
  Accessible surface: 384.119  Positive charged surface: 260.929  Negative charged surface: 123.19  Volume: 163.75
  Hydrophobic surface: 216.887  Hydrophilic surface: 167.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.