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PUBCHEM-ZINC05785579

 MMsINC code: MMs03385347
Type: Neutral
Formula: C6H13NO
SMILES:   O=CNC(CCC)C
InChI:   InChI=1/C6H13NO/c1-3-4-6(2)7-5-8/h5-6H,3-4H2,1-2H3,(H,7,8)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.44909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.0308  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136906  Sterimol/B1: 2.63724  Sterimol/B2: 2.95871  Sterimol/B3: 3.76558
  Sterimol/B4: 4.08857  Sterimol/L: 9.64821 
 
 Surface and Volume Properties
  Accessible surface: 317.735  Positive charged surface: 238.325  Negative charged surface: 79.4103  Volume: 131.125
  Hydrophobic surface: 199.641  Hydrophilic surface: 118.094
 
 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.