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NCID-ZINC01648980

 MMsINC code: MMs02289018
Type: Neutral
Formula: C6H15NO
SMILES:   OCCCCN(C)C
InChI:   InChI=1/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.31057  SlogP: 0.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720467  Sterimol/B1: 2.07556  Sterimol/B2: 2.72328  Sterimol/B3: 3.01426
  Sterimol/B4: 4.63465  Sterimol/L: 11.7869 
 
 Surface and Volume Properties
  Accessible surface: 333.482  Positive charged surface: 302.245  Negative charged surface: 31.2374  Volume: 139.25
  Hydrophobic surface: 276.705  Hydrophilic surface: 56.777
 
 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


MMs02289019
NCID-ZINC01648980