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CHEMBRIDGE-ZINC03876311

 MMsINC code: MMs00755237
Type: Neutral
Formula: C17H16O3
SMILES:   Oc1ccc(cc1C(=O)\C=C(\O)/c1ccc(cc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-3-6-13(7-4-11)16(19)10-17(20)14-9-12(2)5-8-15(14)18/h3-10,18-19H,1-2H3/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.22348  SlogP: 3.79084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00714303  Sterimol/B1: 2.25736  Sterimol/B2: 2.5162  Sterimol/B3: 3.57334
  Sterimol/B4: 5.9268  Sterimol/L: 15.7824 
 
 Surface and Volume Properties
  Accessible surface: 518.323  Positive charged surface: 295.259  Negative charged surface: 223.064  Volume: 264.875
  Hydrophobic surface: 423.678  Hydrophilic surface: 94.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00755238
CHEMBRIDGE-ZINC03876311


MMs00755239
CHEMBRIDGE-ZINC03876311


MMs00755241
CHEMBRIDGE-ZINC03876311


MMs00755240
CHEMBRIDGE-ZINC03876311