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ACROSORGANICS-ZINC00156581

 MMsINC code: MMs00005459
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1c(cc(cc1C)C(O)=O)C
InChI:   InChI=1/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.31327  SlogP: 1.70724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037181  Sterimol/B1: 2.36685  Sterimol/B2: 2.50716  Sterimol/B3: 2.52486
  Sterimol/B4: 6.96401  Sterimol/L: 10.3844 
 
 Surface and Volume Properties
  Accessible surface: 355.468  Positive charged surface: 217.598  Negative charged surface: 137.87  Volume: 160.875
  Hydrophobic surface: 223.208  Hydrophilic surface: 132.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00005460
ACROSORGANICS-ZINC00156581