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ALFAAESAR-ZINC02527950

 MMsINC code: MMs00023446
Type: Neutral
Formula: C5H13NO
SMILES:   OCC(CN)(C)C
InChI:   InChI=1/C5H13NO/c1-5(2,3-6)4-7/h7H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.31533  SlogP: -0.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425048  Sterimol/B1: 1.969  Sterimol/B2: 3.39735  Sterimol/B3: 3.42289
  Sterimol/B4: 4.67576  Sterimol/L: 9.12614 
 
 Surface and Volume Properties
  Accessible surface: 290.899  Positive charged surface: 233.391  Negative charged surface: 57.5085  Volume: 117.625
  Hydrophobic surface: 156.062  Hydrophilic surface: 134.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00023447
ALFAAESAR-ZINC02527950