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NCID-ZINC01706049

 MMsINC code: MMs02334472
Type: Neutral
Formula: C12H12O4
SMILES:   O(C)c1c2C=C(Cc2ccc1OC)C(O)=O
InChI:   InChI=1/C12H12O4/c1-15-10-4-3-7-5-8(12(13)14)6-9(7)11(10)16-2/h3-4,6H,5H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -2.15432  SlogP: 1.72787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304385  Sterimol/B1: 2.30038  Sterimol/B2: 2.83942  Sterimol/B3: 3.85656
  Sterimol/B4: 6.05078  Sterimol/L: 13.9785 
 
 Surface and Volume Properties
  Accessible surface: 431.707  Positive charged surface: 314.743  Negative charged surface: 116.964  Volume: 206
  Hydrophobic surface: 317.935  Hydrophilic surface: 113.772
 
 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


MMs02334473
NCID-ZINC01706049