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PUBCHEM-ZINC06070440

 MMsINC code: MMs03523307
Type: Neutral
Formula: C19H16O3
SMILES:   O1C2C1c1c(ccc3c1cc(c1c3cccc1)C)C(O)C2O
InChI:   InChI=1/C19H16O3/c1-9-8-14-12(11-5-3-2-4-10(9)11)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.334 g/mol  logS: -5.59692  SlogP: 3.34022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256708  Sterimol/B1: 2.23499  Sterimol/B2: 2.98991  Sterimol/B3: 3.16227
  Sterimol/B4: 7.37128  Sterimol/L: 14.7668 
 
 Surface and Volume Properties
  Accessible surface: 486.959  Positive charged surface: 259.762  Negative charged surface: 205.956  Volume: 275
  Hydrophobic surface: 384.244  Hydrophilic surface: 102.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.