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NCID-ZINC01710359

 MMsINC code: MMs02337529
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(N)C(\C(=C\CC)\CCC)CC=C
InChI:   InChI=1/C12H21NO/c1-4-7-10(8-5-2)11(9-6-3)12(13)14/h6-7,11H,3-5,8-9H2,1-2H3,(H2,13,14)/b10-7-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -3.64677  SlogP: 2.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277051  Sterimol/B1: 2.01396  Sterimol/B2: 3.08051  Sterimol/B3: 4.53371
  Sterimol/B4: 8.44077  Sterimol/L: 11.5436 
 
 Surface and Volume Properties
  Accessible surface: 444.527  Positive charged surface: 307.121  Negative charged surface: 137.406  Volume: 224.375
  Hydrophobic surface: 274.854  Hydrophilic surface: 169.673
 
 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.