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CHEMBRIDGE-ZINC04027882

 MMsINC code: MMs00759963
Type: Neutral
Formula: C28H39NO3
SMILES:   O1CCC(CC1(C)C)(CCN(Cc1ccc(OC(C)C)cc1)C(=O)CC)c1ccccc1
InChI:   InChI=1/C28H39NO3/c1-6-26(30)29(20-23-12-14-25(15-13-23)32-22(2)3)18-16-28(24-10-8-7-9-11-24)17-19-31-27(4,5)21-28/h7-15,22H,6,16-21H2,1-5H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.624 g/mol  logS: -5.46865  SlogP: 6.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135598  Sterimol/B1: 2.40343  Sterimol/B2: 4.27546  Sterimol/B3: 4.75779
  Sterimol/B4: 11.8826  Sterimol/L: 16.9165 
 
 Surface and Volume Properties
  Accessible surface: 727.986  Positive charged surface: 500.978  Negative charged surface: 227.008  Volume: 459.5
  Hydrophobic surface: 603.677  Hydrophilic surface: 124.309
 
 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.