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NCID-ZINC04353667

 MMsINC code: MMs02383890
Type: Tautomer
Formula: C16H14O2
SMILES:   O=C(\C=C(/O)\C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11,17H,1H3/b12-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.286 g/mol  logS: -4.30343  SlogP: 3.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00293883  Sterimol/B1: 2.10403  Sterimol/B2: 2.51234  Sterimol/B3: 2.92453
  Sterimol/B4: 5.36836  Sterimol/L: 16.5264 
 
 Surface and Volume Properties
  Accessible surface: 474.655  Positive charged surface: 233.293  Negative charged surface: 230.741  Volume: 244.125
  Hydrophobic surface: 404.203  Hydrophilic surface: 70.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02383887
NCID-ZINC04353667