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PUBCHEM-ZINC06385309

 MMsINC code: MMs03699535
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(=O)C(N)CCCCNCC
InChI:   InChI=1/C8H18N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.0228  SlogP: 0.1781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478251  Sterimol/B1: 2.5747  Sterimol/B2: 2.93129  Sterimol/B3: 3.11459
  Sterimol/B4: 4.0708  Sterimol/L: 14.7203 
 
 Surface and Volume Properties
  Accessible surface: 424.586  Positive charged surface: 330.197  Negative charged surface: 94.3896  Volume: 186.5
  Hydrophobic surface: 238.783  Hydrophilic surface: 185.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03699536
PUBCHEM-ZINC06385309