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ACROSORGANICS-ZINC00155973

 MMsINC code: MMs00005324
Type: Neutral
Formula: C9H10O5
SMILES:   O(C)c1cc(ccc1O)C(O)C(O)=O
InChI:   InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -0.84017  SlogP: 0.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131876  Sterimol/B1: 2.00011  Sterimol/B2: 3.23869  Sterimol/B3: 3.62334
  Sterimol/B4: 6.6469  Sterimol/L: 10.8882 
 
 Surface and Volume Properties
  Accessible surface: 386.897  Positive charged surface: 251.391  Negative charged surface: 135.506  Volume: 173.25
  Hydrophobic surface: 195.203  Hydrophilic surface: 191.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00005325
ACROSORGANICS-ZINC00155973