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NCID-ZINC01654863

 MMsINC code: MMs02293531
Type: Neutral
Formula: C12H21N3O6
SMILES:   OC(=O)CN1CCN(CCN(CC1)CC(O)=O)CC(O)=O
InChI:   InChI=1/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.315 g/mol  logS: 0.57943  SlogP: -1.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36415  Sterimol/B1: 2.18416  Sterimol/B2: 3.77766  Sterimol/B3: 5.78305
  Sterimol/B4: 6.4039  Sterimol/L: 12.3468 
 
 Surface and Volume Properties
  Accessible surface: 459.703  Positive charged surface: 347.324  Negative charged surface: 112.38  Volume: 266.25
  Hydrophobic surface: 223.843  Hydrophilic surface: 235.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02293532
NCID-ZINC01654863