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APOLLO-ZINC01684372

 MMsINC code: MMs00049782
Type: Neutral
Formula: C10H8O3
SMILES:   OC(=O)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -2.19145  SlogP: 1.3535  Reactive groups: 1
 
 Topological Properties
  Globularity: 7.48971e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 3.42705
  Sterimol/B4: 4.42211  Sterimol/L: 13.2649 
 
 Surface and Volume Properties
  Accessible surface: 378.14  Positive charged surface: 177.927  Negative charged surface: 200.213  Volume: 168
  Hydrophobic surface: 236.507  Hydrophilic surface: 141.633
 
 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


MMs00049783
APOLLO-ZINC01684372