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PUBCHEM-ZINC02045316

 MMsINC code: MMs02864649
Type: Neutral
Formula: C8H19NO
SMILES:   OCC(N(C)C)CC(C)C
InChI:   InChI=1/C8H19NO/c1-7(2)5-8(6-10)9(3)4/h7-8,10H,5-6H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.84531  SlogP: 0.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294003  Sterimol/B1: 2.06379  Sterimol/B2: 3.08264  Sterimol/B3: 4.35478
  Sterimol/B4: 5.14278  Sterimol/L: 10.0625 
 
 Surface and Volume Properties
  Accessible surface: 360.341  Positive charged surface: 309.856  Negative charged surface: 50.4856  Volume: 171.125
  Hydrophobic surface: 280.771  Hydrophilic surface: 79.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02864650
PUBCHEM-ZINC02045316