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PUBCHEM-ZINC05974422

 MMsINC code: MMs03470111
Type: Tautomer
Formula: C19H16O2
SMILES:   O=C(\C=C\c1ccccc1)\C=C(/O)\C=C/c1ccccc1
InChI:   InChI=1/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11-,14-12+,18-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.64923  SlogP: 4.4242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226756  Sterimol/B1: 2.9649  Sterimol/B2: 3.12903  Sterimol/B3: 4.33903
  Sterimol/B4: 4.67544  Sterimol/L: 18.0839 
 
 Surface and Volume Properties
  Accessible surface: 552.873  Positive charged surface: 285.726  Negative charged surface: 267.147  Volume: 283.625
  Hydrophobic surface: 510.624  Hydrophilic surface: 42.249
 
 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:


MMs03470110
PUBCHEM-ZINC05974422