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APOLLO-ZINC03887526

 MMsINC code: MMs00056571
Type: Neutral
Formula: C11H10O4
SMILES:   O1CCOc2c1cc(cc2)\C=C\C(O)=O
InChI:   InChI=1/C11H10O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H,12,13)/b4-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -2.1097  SlogP: 1.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015282  Sterimol/B1: 2.81472  Sterimol/B2: 2.98019  Sterimol/B3: 3.02691
  Sterimol/B4: 4.81083  Sterimol/L: 14.3226 
 
 Surface and Volume Properties
  Accessible surface: 399.086  Positive charged surface: 247.848  Negative charged surface: 151.238  Volume: 186.625
  Hydrophobic surface: 278.128  Hydrophilic surface: 120.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00056572
APOLLO-ZINC03887526