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PUBCHEM-ZINC06411931

 MMsINC code: MMs03715113
Type: Neutral
Formula: C11H26N2O2
SMILES:   OCC(NCCCNC(CC)CO)CC
InChI:   InChI=1/C11H26N2O2/c1-3-10(8-14)12-6-5-7-13-11(4-2)9-15/h10-15H,3-9H2,1-2H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: 0.02093  SlogP: 0.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515575  Sterimol/B1: 2.5408  Sterimol/B2: 2.66472  Sterimol/B3: 4.02519
  Sterimol/B4: 5.34537  Sterimol/L: 14.9652 
 
 Surface and Volume Properties
  Accessible surface: 512.314  Positive charged surface: 419.098  Negative charged surface: 93.2157  Volume: 244.125
  Hydrophobic surface: 354.93  Hydrophilic surface: 157.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03715114
PUBCHEM-ZINC06411931