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BACHEM-ZINC00156916

 MMsINC code: MMs00482083
Type: Neutral
Formula: C10H12O5
SMILES:   O(C)c1cc(OCC(O)=O)ccc1CO
InChI:   InChI=1/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -1.2525  SlogP: 0.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191214  Sterimol/B1: 2.08696  Sterimol/B2: 2.37564  Sterimol/B3: 2.37963
  Sterimol/B4: 7.33815  Sterimol/L: 13.1809 
 
 Surface and Volume Properties
  Accessible surface: 426.015  Positive charged surface: 300.262  Negative charged surface: 125.753  Volume: 191.125
  Hydrophobic surface: 256.2  Hydrophilic surface: 169.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00482084
BACHEM-ZINC00156916