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PUBCHEM-ZINC02044296

 MMsINC code: MMs02864324
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CN(CC)C)C
InChI:   InChI=1/C6H15NO/c1-4-7(3)5-6(2)8/h6,8H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.05969  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147465  Sterimol/B1: 2.7952  Sterimol/B2: 3.15189  Sterimol/B3: 3.31406
  Sterimol/B4: 3.94922  Sterimol/L: 10.7707 
 
 Surface and Volume Properties
  Accessible surface: 321.779  Positive charged surface: 260.467  Negative charged surface: 61.3119  Volume: 139
  Hydrophobic surface: 235.601  Hydrophilic surface: 86.178
 
 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


MMs02864325
PUBCHEM-ZINC02044296