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CHEMBRIDGE-ZINC04702234

 MMsINC code: MMs00778518
Type: Tautomer
Formula: C24H20O3
SMILES:   O1c2c(cc(cc2)C)C(c2c1cccc2)/C(=C(/O)\C)/C(=O)c1ccccc1
InChI:   InChI=1/C24H20O3/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)27-21)22(16(2)25)24(26)17-8-4-3-5-9-17/h3-14,23,25H,1-2H3/b22-16+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.421 g/mol  logS: -6.38134  SlogP: 5.94752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.444615  Sterimol/B1: 2.44001  Sterimol/B2: 3.97468  Sterimol/B3: 5.99019
  Sterimol/B4: 8.02758  Sterimol/L: 13.1468 
 
 Surface and Volume Properties
  Accessible surface: 573.048  Positive charged surface: 320.059  Negative charged surface: 252.989  Volume: 351.375
  Hydrophobic surface: 527.885  Hydrophilic surface: 45.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00778516
CHEMBRIDGE-ZINC04702234