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NCID-ZINC03938679

 MMsINC code: MMs02381931
Type: Ionized
Formula: C16H26N4O8-2
SMILES:   O=C([O-])CN1CC[NH+](CCN(CC[NH+](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)/p-2

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Potential Energy
Epot(MMFF94)=152.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.404 g/mol  logS: -0.30732  SlogP: -10.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444007  Sterimol/B1: 4.92041  Sterimol/B2: 5.96452  Sterimol/B3: 5.97025
  Sterimol/B4: 6.18419  Sterimol/L: 12.6922 
 
 Surface and Volume Properties
  Accessible surface: 580.14  Positive charged surface: 331.816  Negative charged surface: 248.324  Volume: 357.625
  Hydrophobic surface: 222.524  Hydrophilic surface: 357.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 8  Basic groups: 2
  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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Parent related molecule:


MMs02381930
NCID-ZINC03938679