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PUBCHEM-ZINC05200142

 MMsINC code: MMs03223502
Type: Neutral
Formula: C21H16O2
SMILES:   OC=1c2c(cccc2)C(=O)C=1c1c2c(cc(C)c1C)cccc2
InChI:   InChI=1/C21H16O2/c1-12-11-14-7-3-4-8-15(14)18(13(12)2)19-20(22)16-9-5-6-10-17(16)21(19)23/h3-11,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.357 g/mol  logS: -6.5953  SlogP: 5.07924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114711  Sterimol/B1: 2.21221  Sterimol/B2: 4.17607  Sterimol/B3: 4.27072
  Sterimol/B4: 8.66188  Sterimol/L: 14.0555 
 
 Surface and Volume Properties
  Accessible surface: 533.281  Positive charged surface: 278.265  Negative charged surface: 246.093  Volume: 299.125
  Hydrophobic surface: 461.96  Hydrophilic surface: 71.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03223503
PUBCHEM-ZINC05200142