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PUBCHEM-ZINC06779258

 MMsINC code: MMs03859215
Type: Neutral
Formula: C7H12O5
SMILES:   OC(C(CCC)C(O)=O)C(O)=O
InChI:   InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=7.53242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.49381  SlogP: -0.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243789  Sterimol/B1: 2.95674  Sterimol/B2: 3.14757  Sterimol/B3: 3.52998
  Sterimol/B4: 6.09175  Sterimol/L: 9.73141 
 
 Surface and Volume Properties
  Accessible surface: 359.501  Positive charged surface: 222.071  Negative charged surface: 137.43  Volume: 157.25
  Hydrophobic surface: 130.938  Hydrophilic surface: 228.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03859216
PUBCHEM-ZINC06779258