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NCID-ZINC04876742

 MMsINC code: MMs02411010
Type: Tautomer
Formula: C19H16O3
SMILES:   O=C(\C=C(\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/h1-12,14,21H,13H2/b12-11+,18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -4.35668  SlogP: 3.9838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558569  Sterimol/B1: 3.45723  Sterimol/B2: 4.10326  Sterimol/B3: 4.20668
  Sterimol/B4: 6.86582  Sterimol/L: 17.2168 
 
 Surface and Volume Properties
  Accessible surface: 559.079  Positive charged surface: 295.998  Negative charged surface: 263.081  Volume: 289.125
  Hydrophobic surface: 474.677  Hydrophilic surface: 84.402
 
 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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Parent related molecule:


MMs02411008
NCID-ZINC04876742