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PUBCHEM-ZINC06412505

 MMsINC code: MMs03715672
Type: Neutral
Formula: C11H26N2O2
SMILES:   OCC(NC(CNC(CC)CO)C)CC
InChI:   InChI=1/C11H26N2O2/c1-4-10(7-14)12-6-9(3)13-11(5-2)8-15/h9-15H,4-8H2,1-3H3/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: -0.10451  SlogP: 0.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205724  Sterimol/B1: 2.45542  Sterimol/B2: 2.51093  Sterimol/B3: 5.61731
  Sterimol/B4: 6.98253  Sterimol/L: 12.5321 
 
 Surface and Volume Properties
  Accessible surface: 479.228  Positive charged surface: 387.133  Negative charged surface: 92.0948  Volume: 243.5
  Hydrophobic surface: 330.198  Hydrophilic surface: 149.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715673
PUBCHEM-ZINC06412505