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ACROSORGANICS-ZINC00388262

 MMsINC code: MMs00006926
Type: Neutral
Formula: C9H10O4
SMILES:   O(C)c1cc(ccc1O)CC(O)=O
InChI:   InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.10418  SlogP: 1.02787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888518  Sterimol/B1: 2.06922  Sterimol/B2: 2.91472  Sterimol/B3: 3.25373
  Sterimol/B4: 7.04686  Sterimol/L: 10.791 
 
 Surface and Volume Properties
  Accessible surface: 376.758  Positive charged surface: 263.885  Negative charged surface: 112.874  Volume: 165.25
  Hydrophobic surface: 224.816  Hydrophilic surface: 151.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00006927
ACROSORGANICS-ZINC00388262