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AURORAFEINCHEMIE-ZINC06740921

 MMsINC code: MMs00480724
Type: Neutral
Formula: C28H39NO
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C28H39NO/c1-27-15-6-5-7-21(27)10-13-23-24(27)14-16-28(2)25(23)18-20(26(28)30)17-19-8-11-22(12-9-19)29(3)4/h8-9,11-12,17,21,23-25H,5-7,10,13-16,18H2,1-4H3/b20-17+/t21-,23-,24+,25-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.626 g/mol  logS: -8.52712  SlogP: 6.7478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885571  Sterimol/B1: 3.79759  Sterimol/B2: 4.42849  Sterimol/B3: 5.54975
  Sterimol/B4: 6.52584  Sterimol/L: 16.7596 
 
 Surface and Volume Properties
  Accessible surface: 678.95  Positive charged surface: 498.642  Negative charged surface: 180.308  Volume: 430.625
  Hydrophobic surface: 615.134  Hydrophilic surface: 63.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.