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PUBCHEM-ZINC05454579

 MMsINC code: MMs03273978
Type: Neutral
Formula: C14H25NO
SMILES:   O=C(NCCC=1CCCCC=1)C(CC)CC
InChI:   InChI=1/C14H25NO/c1-3-13(4-2)14(16)15-11-10-12-8-6-5-7-9-12/h8,13H,3-7,9-11H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=20.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.36 g/mol  logS: -3.1718  SlogP: 3.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055365  Sterimol/B1: 2.55449  Sterimol/B2: 3.14817  Sterimol/B3: 3.91694
  Sterimol/B4: 6.2986  Sterimol/L: 15.2662 
 
 Surface and Volume Properties
  Accessible surface: 505.562  Positive charged surface: 381.979  Negative charged surface: 123.582  Volume: 256.875
  Hydrophobic surface: 420.072  Hydrophilic surface: 85.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.