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PUBCHEM-ZINC03103935

 MMsINC code: MMs02994245
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(CC)C)CCC
InChI:   InChI=1/C8H17NO/c1-4-6-8(10)9-7(3)5-2/h7H,4-6H2,1-3H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.725805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.34365  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798395  Sterimol/B1: 2.70962  Sterimol/B2: 3.19355  Sterimol/B3: 3.58642
  Sterimol/B4: 4.37358  Sterimol/L: 12.1057 
 
 Surface and Volume Properties
  Accessible surface: 382.094  Positive charged surface: 283.572  Negative charged surface: 98.5221  Volume: 169.75
  Hydrophobic surface: 278.321  Hydrophilic surface: 103.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.