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AURORAFEINCHEMIE-ZINC04045784

 MMsINC code: MMs00464515
Type: Neutral
Formula: C22H38N2O5
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(CNCCN2CCOCC2)C1=O
InChI:   InChI=1/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17-,18-,20-,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=138.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.555 g/mol  logS: -1.78861  SlogP: 1.1862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508385  Sterimol/B1: 2.7183  Sterimol/B2: 3.22512  Sterimol/B3: 5.24241
  Sterimol/B4: 7.02032  Sterimol/L: 19.6459 
 
 Surface and Volume Properties
  Accessible surface: 676.778  Positive charged surface: 560.994  Negative charged surface: 115.784  Volume: 404.125
  Hydrophobic surface: 549.601  Hydrophilic surface: 127.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00464516
AURORAFEINCHEMIE-ZINC04045784