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PUBCHEM-ZINC04776248

 MMsINC code: MMs03169731
Type: Neutral
Formula: C21H16O2
SMILES:   O(C(=O)\C=C(/C)\c1c2c3c4c(cc2)cccc4ccc3cc1)C
InChI:   InChI=1/C21H16O2/c1-13(12-19(22)23-2)17-10-8-16-7-6-14-4-3-5-15-9-11-18(17)21(16)20(14)15/h3-12H,1-2H3/b13-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.357 g/mol  logS: -7.68797  SlogP: 5.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264763  Sterimol/B1: 2.40671  Sterimol/B2: 3.46182  Sterimol/B3: 6.42457
  Sterimol/B4: 6.85948  Sterimol/L: 12.793 
 
 Surface and Volume Properties
  Accessible surface: 532.386  Positive charged surface: 321.028  Negative charged surface: 184.537  Volume: 297
  Hydrophobic surface: 509.573  Hydrophilic surface: 22.813
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.