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ASINEX-ZINC04511887

 MMsINC code: MMs00346420
Type: Neutral
Formula: C17H26N2O6
SMILES:   O(C(=O)CC1N(CCNC1=O)C(=O)CCCC(O)=O)C1CCCCC1
InChI:   InChI=1/C17H26N2O6/c20-14(7-4-8-15(21)22)19-10-9-18-17(24)13(19)11-16(23)25-12-5-2-1-3-6-12/h12-13H,1-11H2,(H,18,24)(H,21,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.403 g/mol  logS: -1.70121  SlogP: 0.8343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103656  Sterimol/B1: 3.60943  Sterimol/B2: 3.77665  Sterimol/B3: 6.75688
  Sterimol/B4: 7.40687  Sterimol/L: 13.7356 
 
 Surface and Volume Properties
  Accessible surface: 618.09  Positive charged surface: 457.21  Negative charged surface: 160.88  Volume: 329.625
  Hydrophobic surface: 417.622  Hydrophilic surface: 200.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00346421
ASINEX-ZINC04511887