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ACROSORGANICS-ZINC00000053

 MMsINC code: MMs00002542
Type: Neutral
Formula: C9H8O4
SMILES:   O(C(=O)C)c1ccccc1C(O)=O
InChI:   InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -1.7078  SlogP: 1.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472543  Sterimol/B1: 2.59426  Sterimol/B2: 3.12214  Sterimol/B3: 3.81289
  Sterimol/B4: 5.69257  Sterimol/L: 10.9063 
 
 Surface and Volume Properties
  Accessible surface: 358.44  Positive charged surface: 203.044  Negative charged surface: 155.396  Volume: 161.25
  Hydrophobic surface: 241.675  Hydrophilic surface: 116.765
 
 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


MMs00002543
ACROSORGANICS-ZINC00000053