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NCID-ZINC01568250

 MMsINC code: MMs02229171
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+/m1/s1

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Potential Energy
Epot(MMFF94)=45.5924 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: 0.151805  Sterimol/B1: 2.8945  Sterimol/B2: 2.91536  Sterimol/B3: 3.64576
  Sterimol/B4: 5.27516  Sterimol/L: 11.0276 
 
 Surface and Volume Properties
  Accessible surface: 371.349  Positive charged surface: 224.703  Negative charged surface: 146.646  Volume: 162.625
  Hydrophobic surface: 197.188  Hydrophilic surface: 174.161
 
 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


MMs02229172
NCID-ZINC01568250