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NCID-ZINC01677390

 MMsINC code: MMs02312382
Type: Neutral
Formula: C6H15NO2
SMILES:   OC(CCO)CN(C)C
InChI:   InChI=1/C6H15NO2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.71488  SlogP: -0.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104393  Sterimol/B1: 2.53728  Sterimol/B2: 2.97076  Sterimol/B3: 3.45095
  Sterimol/B4: 4.25528  Sterimol/L: 11.7569 
 
 Surface and Volume Properties
  Accessible surface: 346.024  Positive charged surface: 301.342  Negative charged surface: 44.6817  Volume: 145.375
  Hydrophobic surface: 250.616  Hydrophilic surface: 95.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02312383
NCID-ZINC01677390