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NCID-ZINC01660003

 MMsINC code: MMs02297467
Type: Neutral
Formula: C15H12O
SMILES:   O=C\C(=C\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C15H12O/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-12H/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.26 g/mol  logS: -3.6743  SlogP: 3.4261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208327  Sterimol/B1: 2.85378  Sterimol/B2: 3.24469  Sterimol/B3: 4.32824
  Sterimol/B4: 6.77917  Sterimol/L: 10.6894 
 
 Surface and Volume Properties
  Accessible surface: 423.712  Positive charged surface: 245.929  Negative charged surface: 177.783  Volume: 219.375
  Hydrophobic surface: 364.606  Hydrophilic surface: 59.106
 
 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.