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AURORAFEINCHEMIE-ZINC04064277

 MMsINC code: MMs00465241
Type: Neutral
Formula: C24H33NO4
SMILES:   O(C)c1cc(ccc1OC)C1(CCCC1)CN(CC(O)COc1ccccc1)C
InChI:   InChI=1/C24H33NO4/c1-25(16-20(26)17-29-21-9-5-4-6-10-21)18-24(13-7-8-14-24)19-11-12-22(27-2)23(15-19)28-3/h4-6,9-12,15,20,26H,7-8,13-14,16-18H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -4.39268  SlogP: 3.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115249  Sterimol/B1: 2.59356  Sterimol/B2: 4.2848  Sterimol/B3: 6.30914
  Sterimol/B4: 7.30293  Sterimol/L: 19.6715 
 
 Surface and Volume Properties
  Accessible surface: 709.366  Positive charged surface: 531.784  Negative charged surface: 177.582  Volume: 408.375
  Hydrophobic surface: 652.532  Hydrophilic surface: 56.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00465242
AURORAFEINCHEMIE-ZINC04064277