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MDPI-ZINC03847443

 MMsINC code: MMs02180964
Type: Neutral
Formula: C33H33NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCN(C)C2\C=C\c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C33H33NO3/c1-34-20-19-28-21-32(35-2)33(37-24-27-11-7-4-8-12-27)22-30(28)31(34)18-15-25-13-16-29(17-14-25)36-23-26-9-5-3-6-10-26/h3-18,21-22,31H,19-20,23-24H2,1-2H3/b18-15+/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.631 g/mol  logS: -7.40086  SlogP: 7.72387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778518  Sterimol/B1: 2.44996  Sterimol/B2: 4.05281  Sterimol/B3: 5.3532
  Sterimol/B4: 14.0831  Sterimol/L: 21.2888 
 
 Surface and Volume Properties
  Accessible surface: 884.663  Positive charged surface: 585.36  Negative charged surface: 299.303  Volume: 504.625
  Hydrophobic surface: 857.028  Hydrophilic surface: 27.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02180965
MDPI-ZINC03847443