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PUBCHEM-ZINC05102980

 MMsINC code: MMs03200579
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CCCCC1CC)C(CCC)C
InChI:   InChI=1/C13H25NO/c1-4-8-11(3)13(15)14-10-7-6-9-12(14)5-2/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.38159  SlogP: 3.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100517  Sterimol/B1: 2.50023  Sterimol/B2: 4.26985  Sterimol/B3: 4.35872
  Sterimol/B4: 5.76753  Sterimol/L: 13.0909 
 
 Surface and Volume Properties
  Accessible surface: 461.172  Positive charged surface: 355.981  Negative charged surface: 105.191  Volume: 240.5
  Hydrophobic surface: 385.528  Hydrophilic surface: 75.644
 
 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.