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CHEMBRIDGE-ZINC04416327

 MMsINC code: MMs00769229
Type: Neutral
Formula: C22H18O
SMILES:   OC(C)c1cc2C3c4c(C(c2cc1)c1c3cccc1)cccc4
InChI:   InChI=1/C22H18O/c1-13(23)14-10-11-19-20(12-14)22-17-8-4-2-6-15(17)21(19)16-7-3-5-9-18(16)22/h2-13,21-23H,1H3/t13-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.385 g/mol  logS: -5.70979  SlogP: 4.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233559  Sterimol/B1: 3.81667  Sterimol/B2: 4.77513  Sterimol/B3: 4.9631
  Sterimol/B4: 6.10682  Sterimol/L: 12.8589 
 
 Surface and Volume Properties
  Accessible surface: 548.776  Positive charged surface: 322.676  Negative charged surface: 226.1  Volume: 303.375
  Hydrophobic surface: 480.665  Hydrophilic surface: 68.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.