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ACROSORGANICS-ZINC03860297

 MMsINC code: MMs00015339
Type: Tautomer
Formula: C12H25N
SMILES:   NC1CCCCCCCCCCC1
InChI:   InChI=1/C12H25N/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.339 g/mol  logS: -3.84436  SlogP: 3.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255161  Sterimol/B1: 3.02502  Sterimol/B2: 3.45807  Sterimol/B3: 4.09071
  Sterimol/B4: 5.921  Sterimol/L: 10.0011 
 
 Surface and Volume Properties
  Accessible surface: 388.875  Positive charged surface: 303.654  Negative charged surface: 85.221  Volume: 218.625
  Hydrophobic surface: 359.299  Hydrophilic surface: 29.576
 
 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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Parent related molecule:


MMs00015338
ACROSORGANICS-ZINC03860297