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PUBCHEM-ZINC04764167

 MMsINC code: MMs03168082
Type: Neutral
Formula: C8H14O5
SMILES:   OC(C(CCCC)C(O)=O)C(O)=O
InChI:   InChI=1/C8H14O5/c1-2-3-4-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=10.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -1.00903  SlogP: 0.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122937  Sterimol/B1: 3.04422  Sterimol/B2: 3.76126  Sterimol/B3: 3.83094
  Sterimol/B4: 3.83836  Sterimol/L: 12.4262 
 
 Surface and Volume Properties
  Accessible surface: 384.809  Positive charged surface: 258.153  Negative charged surface: 126.656  Volume: 174.5
  Hydrophobic surface: 170.328  Hydrophilic surface: 214.481
 
 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


MMs03168083
PUBCHEM-ZINC04764167