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NCID-ZINC05031963

 MMsINC code: MMs02431053
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9152 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: 0.370056  Sterimol/B1: 2.0782  Sterimol/B2: 4.49957  Sterimol/B3: 4.75063
  Sterimol/B4: 7.45371  Sterimol/L: 11.7756 
 
 Surface and Volume Properties
  Accessible surface: 448.887  Positive charged surface: 296.027  Negative charged surface: 152.86  Volume: 222.25
  Hydrophobic surface: 261.842  Hydrophilic surface: 187.045
 
 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.