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AURORAFEINCHEMIE-ZINC04043834

 MMsINC code: MMs00464249
Type: Neutral
Formula: C24H33NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNCCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H33NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h6-9,19-22,25H,1,4-5,10-15H2,2-3H3/t19-,20-,21+,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -5.03483  SlogP: 4.14147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406838  Sterimol/B1: 2.9137  Sterimol/B2: 3.06025  Sterimol/B3: 4.74237
  Sterimol/B4: 5.71818  Sterimol/L: 21.891 
 
 Surface and Volume Properties
  Accessible surface: 675.149  Positive charged surface: 487.166  Negative charged surface: 187.983  Volume: 390.5
  Hydrophobic surface: 563.706  Hydrophilic surface: 111.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00464250
AURORAFEINCHEMIE-ZINC04043834