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IBS-ZINC02108179

 MMsINC code: MMs01786922
Type: Neutral
Formula: C23H38N2O5
SMILES:   O1C2C(C(CN3CCN(CC3)CCOCCO)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H38N2O5/c1-16-4-3-5-17-14-19-20(21(27)23(16,17)2)18(22(28)30-19)15-25-8-6-24(7-9-25)10-12-29-13-11-26/h5,16,18-21,26-27H,3-4,6-15H2,1-2H3/t16-,18-,19+,20+,21-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=165.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.566 g/mol  logS: -1.74338  SlogP: 0.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873961  Sterimol/B1: 2.51911  Sterimol/B2: 3.67793  Sterimol/B3: 4.28485
  Sterimol/B4: 9.19919  Sterimol/L: 18.1218 
 
 Surface and Volume Properties
  Accessible surface: 663.313  Positive charged surface: 528.893  Negative charged surface: 134.42  Volume: 415.625
  Hydrophobic surface: 478.347  Hydrophilic surface: 184.966
 
 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


MMs01786923
IBS-ZINC02108179