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PUBCHEM-ZINC05501123

 MMsINC code: MMs03288652
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CC(CC(C1)C)C)C(CC)(C)C
InChI:   InChI=1/C13H25NO/c1-6-13(4,5)12(15)14-8-10(2)7-11(3)9-14/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -1.9427  SlogP: 2.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173495  Sterimol/B1: 3.18442  Sterimol/B2: 4.0197  Sterimol/B3: 4.2876
  Sterimol/B4: 4.54679  Sterimol/L: 12.2581 
 
 Surface and Volume Properties
  Accessible surface: 431.606  Positive charged surface: 313.128  Negative charged surface: 118.478  Volume: 239.5
  Hydrophobic surface: 321.058  Hydrophilic surface: 110.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.