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PUBCHEM-ZINC05851386

 MMsINC code: MMs03416933
Type: Neutral
Formula: C7H10O5
SMILES:   OC1CC(O)(C=CC1O)C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=40.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.16481  SlogP: -1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166229  Sterimol/B1: 2.55822  Sterimol/B2: 3.05943  Sterimol/B3: 3.69371
  Sterimol/B4: 5.17469  Sterimol/L: 10.4004 
 
 Surface and Volume Properties
  Accessible surface: 336.781  Positive charged surface: 216.089  Negative charged surface: 120.692  Volume: 146.25
  Hydrophobic surface: 97.084  Hydrophilic surface: 239.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03416934
PUBCHEM-ZINC05851386