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NCID-ZINC01654863

 MMsINC code: MMs02293532
Type: Ionized
Formula: C12H24N3O6+3
SMILES:   OC(=O)C[NH+]1CC[NH+](CC[NH+](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)/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.339 g/mol  logS: 0.6526  SlogP: -6.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337486  Sterimol/B1: 2.25797  Sterimol/B2: 4.11711  Sterimol/B3: 5.33329
  Sterimol/B4: 6.50661  Sterimol/L: 13.5239 
 
 Surface and Volume Properties
  Accessible surface: 492.976  Positive charged surface: 369.546  Negative charged surface: 123.43  Volume: 282.125
  Hydrophobic surface: 199.217  Hydrophilic surface: 293.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 3
  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:


MMs02293531
NCID-ZINC01654863