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PUBCHEM-ZINC05733425

 MMsINC code: MMs03364304
Type: Neutral
Formula: C9H18O5
SMILES:   O(C(OC)(C(O)C(C)C)C(OC)=O)C
InChI:   InChI=1/C9H18O5/c1-6(2)7(10)9(13-4,14-5)8(11)12-3/h6-7,10H,1-5H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.238 g/mol  logS: -0.86816  SlogP: 0.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.454336  Sterimol/B1: 3.61891  Sterimol/B2: 3.91956  Sterimol/B3: 4.54035
  Sterimol/B4: 5.20692  Sterimol/L: 9.59868 
 
 Surface and Volume Properties
  Accessible surface: 405.52  Positive charged surface: 327.665  Negative charged surface: 77.8544  Volume: 200.625
  Hydrophobic surface: 315.578  Hydrophilic surface: 89.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.