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NCID-ZINC01597364

 MMsINC code: MMs02251237
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.46091 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: 0.136892  Sterimol/B1: 2.63795  Sterimol/B2: 2.95771  Sterimol/B3: 3.76606
  Sterimol/B4: 4.08831  Sterimol/L: 9.64799 
 
 Surface and Volume Properties
  Accessible surface: 317.656  Positive charged surface: 238.434  Negative charged surface: 79.2219  Volume: 131.125
  Hydrophobic surface: 200.016  Hydrophilic surface: 117.64
 
 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.