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NCID-ZINC01677418

 MMsINC code: MMs02312416
Type: Neutral
Formula: C7H17NO
SMILES:   O(CCN(C(C)C)C)C
InChI:   InChI=1/C7H17NO/c1-7(2)8(3)5-6-9-4/h7H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=36.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.28549  SlogP: 0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181782  Sterimol/B1: 2.55151  Sterimol/B2: 3.21802  Sterimol/B3: 4.20556
  Sterimol/B4: 4.36995  Sterimol/L: 10.985 
 
 Surface and Volume Properties
  Accessible surface: 353.008  Positive charged surface: 305.915  Negative charged surface: 47.0927  Volume: 157.125
  Hydrophobic surface: 305.915  Hydrophilic surface: 47.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02312417
NCID-ZINC01677418