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NCID-ZINC04876742

 MMsINC code: MMs02411009
Type: Tautomer
Formula: C19H16O3
SMILES:   O=C(CC(=O)CC(=O)\C=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16O3/c20-17(12-11-15-7-3-1-4-8-15)13-18(21)14-19(22)16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.39005  SlogP: 3.5011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00296726  Sterimol/B1: 2.3736  Sterimol/B2: 2.37649  Sterimol/B3: 3.41767
  Sterimol/B4: 4.44777  Sterimol/L: 20.2668 
 
 Surface and Volume Properties
  Accessible surface: 575.701  Positive charged surface: 308.064  Negative charged surface: 267.637  Volume: 293.375
  Hydrophobic surface: 488.542  Hydrophilic surface: 87.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02411008
NCID-ZINC04876742