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PUBCHEM-ZINC06092474

 MMsINC code: MMs03538577
Type: Neutral
Formula: C9H10O4
SMILES:   Oc1cc(ccc1)C(O)CC(O)=O
InChI:   InChI=1/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -0.67171  SlogP: 0.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846059  Sterimol/B1: 2.42585  Sterimol/B2: 2.55278  Sterimol/B3: 3.48471
  Sterimol/B4: 5.26144  Sterimol/L: 12.0771 
 
 Surface and Volume Properties
  Accessible surface: 370.935  Positive charged surface: 213.914  Negative charged surface: 157.021  Volume: 165.625
  Hydrophobic surface: 186.638  Hydrophilic surface: 184.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03538578
PUBCHEM-ZINC06092474