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NCID-ZINC01759067

 MMsINC code: MMs02366324
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(N)C)CCC
InChI:   InChI=1/C6H15NO/c1-3-4-6(8)5(2)7/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.45077  SlogP: 0.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136985  Sterimol/B1: 2.92312  Sterimol/B2: 3.26129  Sterimol/B3: 3.37256
  Sterimol/B4: 3.4107  Sterimol/L: 10.9644 
 
 Surface and Volume Properties
  Accessible surface: 323.995  Positive charged surface: 248.437  Negative charged surface: 75.5579  Volume: 135.125
  Hydrophobic surface: 200.974  Hydrophilic surface: 123.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02366325
NCID-ZINC01759067