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APOLLO-ZINC00157805

 MMsINC code: MMs00044615
Type: Neutral
Formula: C11H12O4
SMILES:   O(CC(=O)C)c1cc(O)c(cc1)C(=O)C
InChI:   InChI=1/C11H12O4/c1-7(12)6-15-9-3-4-10(8(2)13)11(14)5-9/h3-5,14H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.72429  SlogP: 1.5626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0170395  Sterimol/B1: 2.49397  Sterimol/B2: 2.52795  Sterimol/B3: 3.06094
  Sterimol/B4: 4.94412  Sterimol/L: 13.8919 
 
 Surface and Volume Properties
  Accessible surface: 418.813  Positive charged surface: 247.727  Negative charged surface: 171.086  Volume: 197.625
  Hydrophobic surface: 292.254  Hydrophilic surface: 126.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.