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PUBCHEM-ZINC02172901

 MMsINC code: MMs02880870
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N)CC(CCC=C(C)C)C
InChI:   InChI=1/C10H19NO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H2,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -2.96253  SlogP: 2.2443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993161  Sterimol/B1: 2.20774  Sterimol/B2: 2.43823  Sterimol/B3: 4.62819
  Sterimol/B4: 4.69475  Sterimol/L: 13.8044 
 
 Surface and Volume Properties
  Accessible surface: 418.299  Positive charged surface: 301.841  Negative charged surface: 116.458  Volume: 196.5
  Hydrophobic surface: 285.191  Hydrophilic surface: 133.108
 
 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.