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OTAVA-ZINC01993277

 MMsINC code: MMs02579211
Type: Neutral
Formula: C17H12O4
SMILES:   O1c2c(ccc(c2)C)C(=O)C=C1c1ccccc1C(O)=O
InChI:   InChI=1/C17H12O4/c1-10-6-7-13-14(18)9-16(21-15(13)8-10)11-4-2-3-5-12(11)17(19)20/h2-9H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.279 g/mol  logS: -4.99181  SlogP: 3.30942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653711  Sterimol/B1: 2.31888  Sterimol/B2: 3.29283  Sterimol/B3: 3.99089
  Sterimol/B4: 6.67327  Sterimol/L: 14.5967 
 
 Surface and Volume Properties
  Accessible surface: 489.369  Positive charged surface: 272.39  Negative charged surface: 216.979  Volume: 258.125
  Hydrophobic surface: 372.995  Hydrophilic surface: 116.374
 
 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


MMs02579212
OTAVA-ZINC01993277