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PUBCHEM-ZINC05639983

 MMsINC code: MMs03332028
Type: Neutral
Formula: C28H31NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)\C=C(/Cc1ccc(OC)cc1)\c1ccccc1
InChI:   InChI=1/C28H31NO2/c1-30-27-13-9-23(10-14-27)21-26(25-7-3-2-4-8-25)22-24-11-15-28(16-12-24)31-20-19-29-17-5-6-18-29/h2-4,7-16,22H,5-6,17-21H2,1H3/b26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.9625  SlogP: 5.95307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905029  Sterimol/B1: 2.17365  Sterimol/B2: 3.97862  Sterimol/B3: 5.62542
  Sterimol/B4: 10.7492  Sterimol/L: 19.0202 
 
 Surface and Volume Properties
  Accessible surface: 742.963  Positive charged surface: 551.845  Negative charged surface: 191.118  Volume: 435.625
  Hydrophobic surface: 725.838  Hydrophilic surface: 17.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03332029
PUBCHEM-ZINC05639983