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PUBCHEM-ZINC03163200

 MMsINC code: MMs03003770
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(NC(CC)C)C
InChI:   InChI=1/C6H13NO/c1-4-5(2)7-6(3)8/h5H,4H2,1-3H3,(H,7,8)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=0.690831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.62666  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151404  Sterimol/B1: 2.01775  Sterimol/B2: 3.01861  Sterimol/B3: 3.06657
  Sterimol/B4: 5.69145  Sterimol/L: 9.48796 
 
 Surface and Volume Properties
  Accessible surface: 320.178  Positive charged surface: 219.824  Negative charged surface: 100.354  Volume: 134.25
  Hydrophobic surface: 234.635  Hydrophilic surface: 85.543
 
 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.