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CHEMBRIDGE-ZINC04867461

 MMsINC code: MMs00805829
Type: Neutral
Formula: C28H33NO3
SMILES:   O(C)c1ccccc1C(O)(C(CN1CCCC1)c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C28H33NO3/c1-3-32-24-17-15-23(16-18-24)28(30,25-13-7-8-14-27(25)31-2)26(21-29-19-9-10-20-29)22-11-5-4-6-12-22/h4-8,11-18,26,30H,3,9-10,19-21H2,1-2H3/t26-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.50597  SlogP: 5.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200442  Sterimol/B1: 4.58635  Sterimol/B2: 4.77668  Sterimol/B3: 5.69075
  Sterimol/B4: 8.72933  Sterimol/L: 16.9423 
 
 Surface and Volume Properties
  Accessible surface: 704.831  Positive charged surface: 512.102  Negative charged surface: 192.729  Volume: 442.375
  Hydrophobic surface: 656.489  Hydrophilic surface: 48.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00805830
CHEMBRIDGE-ZINC04867461