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PUBCHEM-ZINC05116266

 MMsINC code: MMs03204022
Type: Tautomer
Formula: C17H16O2
SMILES:   O=C(\C=C(\O)/c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C17H16O2/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-11,18H,1-2H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.313 g/mol  logS: -4.58543  SlogP: 4.08524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411086  Sterimol/B1: 2.40602  Sterimol/B2: 3.19927  Sterimol/B3: 3.27585
  Sterimol/B4: 7.31256  Sterimol/L: 15.6177 
 
 Surface and Volume Properties
  Accessible surface: 496.599  Positive charged surface: 292.784  Negative charged surface: 203.815  Volume: 259.5
  Hydrophobic surface: 436.656  Hydrophilic surface: 59.943
 
 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:


MMs03204020
PUBCHEM-ZINC05116266