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PUBCHEM-ZINC05651073

 MMsINC code: MMs03337340
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(NC(CC)C)\C=C\C=C\CC\C=C/C
InChI:   InChI=1/C14H23NO/c1-4-6-7-8-9-10-11-12-14(16)15-13(3)5-2/h4,6,9-13H,5,7-8H2,1-3H3,(H,15,16)/b6-4-,10-9+,12-11+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=17.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -4.10211  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029661  Sterimol/B1: 2.27249  Sterimol/B2: 2.90773  Sterimol/B3: 3.03945
  Sterimol/B4: 6.10692  Sterimol/L: 17.3193 
 
 Surface and Volume Properties
  Accessible surface: 542.57  Positive charged surface: 355.999  Negative charged surface: 186.57  Volume: 258.625
  Hydrophobic surface: 418.522  Hydrophilic surface: 124.048
 
 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.