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PUBCHEM-ZINC03696071

 MMsINC code: MMs03046125
Type: Neutral
Formula: C28H33NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1ccc(OCC)cc1C(C)C
InChI:   InChI=1/C28H33NO3/c1-5-31-22-11-12-23(24(16-22)19(2)3)28-25-17-27(32-18-20-9-7-6-8-10-20)26(30-4)15-21(25)13-14-29-28/h6-12,15-17,19,28-29H,5,13-14,18H2,1-4H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -6.82776  SlogP: 6.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214766  Sterimol/B1: 2.02485  Sterimol/B2: 2.21688  Sterimol/B3: 7.32541
  Sterimol/B4: 12.7867  Sterimol/L: 16.2087 
 
 Surface and Volume Properties
  Accessible surface: 765.784  Positive charged surface: 538.791  Negative charged surface: 226.993  Volume: 446.25
  Hydrophobic surface: 673.736  Hydrophilic surface: 92.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03046126
PUBCHEM-ZINC03696071