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NCID-ZINC01710081

 MMsINC code: MMs02337325
Type: Neutral
Formula: C19H14O
SMILES:   O=CC1=CC(C=C1)=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H14O/c20-14-15-11-12-18(13-15)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H

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Potential Energy
Epot(MMFF94)=93.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.32 g/mol  logS: -5.16741  SlogP: 4.00089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171854  Sterimol/B1: 3.38028  Sterimol/B2: 3.78865  Sterimol/B3: 4.69551
  Sterimol/B4: 7.54511  Sterimol/L: 13.1904 
 
 Surface and Volume Properties
  Accessible surface: 504.992  Positive charged surface: 276.637  Negative charged surface: 224.923  Volume: 273.125
  Hydrophobic surface: 441.156  Hydrophilic surface: 63.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.