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ACROSORGANICS-ZINC04219023

 MMsINC code: MMs00016755
Type: Neutral
Formula: C9H10O3
SMILES:   O(C)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.56513  SlogP: 1.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280434  Sterimol/B1: 2.38059  Sterimol/B2: 2.51205  Sterimol/B3: 2.8276
  Sterimol/B4: 6.21105  Sterimol/L: 10.7337 
 
 Surface and Volume Properties
  Accessible surface: 359.646  Positive charged surface: 240.138  Negative charged surface: 119.508  Volume: 161.875
  Hydrophobic surface: 260.136  Hydrophilic surface: 99.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00016756
ACROSORGANICS-ZINC04219023