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NCID-ZINC03938679

 MMsINC code: MMs02381930
Type: Neutral
Formula: C16H28N4O8
SMILES:   OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=438.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.42 g/mol  logS: 0.6857  SlogP: -2.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377713  Sterimol/B1: 3.79342  Sterimol/B2: 4.71856  Sterimol/B3: 6.1182
  Sterimol/B4: 6.35768  Sterimol/L: 13.8165 
 
 Surface and Volume Properties
  Accessible surface: 566.738  Positive charged surface: 419.871  Negative charged surface: 146.866  Volume: 345
  Hydrophobic surface: 242.49  Hydrophilic surface: 324.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02381931
NCID-ZINC03938679