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NCID-ZINC01568249

 MMsINC code: MMs02229170
Type: Neutral
Formula: C8H10O5
SMILES:   O(C(=O)C)C1C=CC(=O)C1(O)CO
InChI:   InChI=1/C8H10O5/c1-5(10)13-7-3-2-6(11)8(7,12)4-9/h2-3,7,9,12H,4H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.163 g/mol  logS: -0.587  SlogP: -1.2196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157836  Sterimol/B1: 2.54367  Sterimol/B2: 3.7084  Sterimol/B3: 3.85714
  Sterimol/B4: 4.85942  Sterimol/L: 11.0402 
 
 Surface and Volume Properties
  Accessible surface: 366.267  Positive charged surface: 219.376  Negative charged surface: 146.891  Volume: 161.875
  Hydrophobic surface: 194.303  Hydrophilic surface: 171.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.