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OTAVA-ZINC01941802

 MMsINC code: MMs02571540
Type: Neutral
Formula: C28H22O3
SMILES:   O1c2c(cc(cc2)C)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccc(cc1)C
InChI:   InChI=1/C28H22O3/c1-18-10-13-21(14-11-18)27-28(26(29)24-16-19(2)12-15-25(24)31-27)30-17-22-8-5-7-20-6-3-4-9-23(20)22/h3-16H,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.481 g/mol  logS: -9.22852  SlogP: 6.88374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115103  Sterimol/B1: 2.45089  Sterimol/B2: 4.46989  Sterimol/B3: 5.18025
  Sterimol/B4: 10.2794  Sterimol/L: 17.279 
 
 Surface and Volume Properties
  Accessible surface: 702.777  Positive charged surface: 394.417  Negative charged surface: 297.546  Volume: 404.625
  Hydrophobic surface: 665.906  Hydrophilic surface: 36.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.