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NCID-ZINC01641740

 MMsINC code: MMs02283723
Type: Neutral
Formula: C6H15NO
SMILES:   OCCC(CC)CN
InChI:   InChI=1/C6H15NO/c1-2-6(5-7)3-4-8/h6,8H,2-5,7H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.19989  SlogP: 0.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194289  Sterimol/B1: 2.30362  Sterimol/B2: 2.53346  Sterimol/B3: 3.38751
  Sterimol/B4: 5.31552  Sterimol/L: 10.3128 
 
 Surface and Volume Properties
  Accessible surface: 315.394  Positive charged surface: 246.831  Negative charged surface: 68.5627  Volume: 134.5
  Hydrophobic surface: 184.454  Hydrophilic surface: 130.94
 
 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


MMs02283724
NCID-ZINC01641740