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IBS-ZINC04370261

 MMsINC code: MMs01885665
Type: Neutral
Formula: C13H21NO
SMILES:   O\N=C(\C=C\C=1C(CCCC=1C)(C)C)/C
InChI:   InChI=1/C13H21NO/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14-15/h7-8,15H,5-6,9H2,1-4H3/b8-7+,14-11-

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Potential Energy
Epot(MMFF94)=68.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.69656  SlogP: 3.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192668  Sterimol/B1: 2.20526  Sterimol/B2: 2.31671  Sterimol/B3: 4.59483
  Sterimol/B4: 6.69725  Sterimol/L: 11.6645 
 
 Surface and Volume Properties
  Accessible surface: 442.947  Positive charged surface: 303.557  Negative charged surface: 139.39  Volume: 228.625
  Hydrophobic surface: 326.661  Hydrophilic surface: 116.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.