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ACROSORGANICS-ZINC01583775

 MMsINC code: MMs00009518
Type: Ionized
Formula: C10H26N2O4+2
SMILES:   OCC[NH+](CC[NH+](CCO)CCO)CCO
InChI:   InChI=1/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.328 g/mol  logS: 1.47262  SlogP: -5.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225416  Sterimol/B1: 3.59601  Sterimol/B2: 3.63284  Sterimol/B3: 4.5114
  Sterimol/B4: 4.73121  Sterimol/L: 12.3049 
 
 Surface and Volume Properties
  Accessible surface: 482.849  Positive charged surface: 451.921  Negative charged surface: 30.9273  Volume: 249
  Hydrophobic surface: 323.032  Hydrophilic surface: 159.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs00009517
ACROSORGANICS-ZINC01583775