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CHEMDIV-ZINC05171856

 MMsINC code: MMs00993787
Type: Neutral
Formula: C28H34O3
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(OCCC)COCCC
InChI:   InChI=1/C28H34O3/c1-3-20-29-22-27(30-21-4-2)23-31-28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,27H,3-4,20-23H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.577 g/mol  logS: -6.38012  SlogP: 6.5284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214249  Sterimol/B1: 5.02163  Sterimol/B2: 5.2529  Sterimol/B3: 6.55981
  Sterimol/B4: 8.45755  Sterimol/L: 18.0127 
 
 Surface and Volume Properties
  Accessible surface: 751.657  Positive charged surface: 502.039  Negative charged surface: 249.618  Volume: 443.875
  Hydrophobic surface: 697.938  Hydrophilic surface: 53.719
 
 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: no related molecules available.