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NCID-ZINC01716707

 MMsINC code: MMs02342281
Type: Neutral
Formula: C6H15NO
SMILES:   OCCNC(CC)C
InChI:   InChI=1/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.01113  SlogP: 0.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152653  Sterimol/B1: 1.9952  Sterimol/B2: 3.01396  Sterimol/B3: 3.06071
  Sterimol/B4: 5.60426  Sterimol/L: 9.73011 
 
 Surface and Volume Properties
  Accessible surface: 332.777  Positive charged surface: 263.579  Negative charged surface: 69.1983  Volume: 138.125
  Hydrophobic surface: 232.027  Hydrophilic surface: 100.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02342282
NCID-ZINC01716707