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PUBCHEM-ZINC01410680

 MMsINC code: MMs02801959
Type: Neutral
Formula: C19H16O
SMILES:   OC(CC#Cc1ccccc1)(C#Cc1ccccc1)C
InChI:   InChI=1/C19H16O/c1-19(20,16-14-18-11-6-3-7-12-18)15-8-13-17-9-4-2-5-10-17/h2-7,9-12,20H,15H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.336 g/mol  logS: -4.98941  SlogP: 3.23092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287422  Sterimol/B1: 2.30738  Sterimol/B2: 2.62979  Sterimol/B3: 3.7917
  Sterimol/B4: 5.40359  Sterimol/L: 19.3872 
 
 Surface and Volume Properties
  Accessible surface: 570.223  Positive charged surface: 316.031  Negative charged surface: 254.193  Volume: 281.875
  Hydrophobic surface: 495.6  Hydrophilic surface: 74.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.