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NCID-ZINC01666607

 MMsINC code: MMs02302794
Type: Neutral
Formula: C6H15NO2
SMILES:   O(CCN(C)C)CCO
InChI:   InChI=1/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.57147  SlogP: -0.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150114  Sterimol/B1: 2.34732  Sterimol/B2: 2.47387  Sterimol/B3: 4.32171
  Sterimol/B4: 4.50645  Sterimol/L: 10.8577 
 
 Surface and Volume Properties
  Accessible surface: 360.737  Positive charged surface: 335.981  Negative charged surface: 24.7563  Volume: 147.125
  Hydrophobic surface: 303.447  Hydrophilic surface: 57.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02302795
NCID-ZINC01666607