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NCID-ZINC01701224

 MMsINC code: MMs02330802
Type: Neutral
Formula: C9H10O4
SMILES:   O(C)c1cc(cc(C(O)=O)c1O)C
InChI:   InChI=1/C9H10O4/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/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)=51.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.51663  SlogP: 1.40742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030053  Sterimol/B1: 1.98097  Sterimol/B2: 2.26861  Sterimol/B3: 2.49849
  Sterimol/B4: 7.33565  Sterimol/L: 11.5769 
 
 Surface and Volume Properties
  Accessible surface: 370.022  Positive charged surface: 256.125  Negative charged surface: 113.896  Volume: 166.375
  Hydrophobic surface: 231.625  Hydrophilic surface: 138.397
 
 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


MMs02330803
NCID-ZINC01701224