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ACROSORGANICS-ZINC00392017

 MMsINC code: MMs00007379
Type: Neutral
Formula: C9H10O4
SMILES:   O(C)c1cc(ccc1OC)C(O)=O
InChI:   InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/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)=52.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.45504  SlogP: 1.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249763  Sterimol/B1: 2.37281  Sterimol/B2: 2.37895  Sterimol/B3: 3.51093
  Sterimol/B4: 6.46929  Sterimol/L: 11.4696 
 
 Surface and Volume Properties
  Accessible surface: 379.286  Positive charged surface: 275.935  Negative charged surface: 103.351  Volume: 168.875
  Hydrophobic surface: 265.48  Hydrophilic surface: 113.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00007380
ACROSORGANICS-ZINC00392017