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NCID-ZINC01669839

 MMsINC code: MMs02305921
Type: Neutral
Formula: C8H19NO
SMILES:   OCC(N(CC)CC)(C)C
InChI:   InChI=1/C8H19NO/c1-5-9(6-2)8(3,4)7-10/h10H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.59473  SlogP: 1.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296421  Sterimol/B1: 2.52683  Sterimol/B2: 3.34589  Sterimol/B3: 3.48782
  Sterimol/B4: 5.40705  Sterimol/L: 9.32202 
 
 Surface and Volume Properties
  Accessible surface: 352.599  Positive charged surface: 268.158  Negative charged surface: 84.4411  Volume: 169.625
  Hydrophobic surface: 235.314  Hydrophilic surface: 117.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02305922
NCID-ZINC01669839