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PUBCHEM-ZINC06600766

 MMsINC code: MMs03815877
Type: Neutral
Formula: C28H28FNO3
SMILES:   Fc1ccc(cc1)C1c2c(OC(=C1CN1CCOCC1)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C28H28FNO3/c1-2-32-23-13-9-21(10-14-23)28-25(19-30-15-17-31-18-16-30)27(20-7-11-22(29)12-8-20)24-5-3-4-6-26(24)33-28/h3-14,27H,2,15-19H2,1H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.534 g/mol  logS: -6.7926  SlogP: 5.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3046  Sterimol/B1: 3.34191  Sterimol/B2: 5.645  Sterimol/B3: 6.27962
  Sterimol/B4: 8.35992  Sterimol/L: 16.7223 
 
 Surface and Volume Properties
  Accessible surface: 720.421  Positive charged surface: 484.79  Negative charged surface: 235.631  Volume: 432.75
  Hydrophobic surface: 673.918  Hydrophilic surface: 46.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03815878
PUBCHEM-ZINC06600766