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ACROSORGANICS-ZINC01599570

 MMsINC code: MMs00009777
Type: Tautomer
Formula: C15H33N
SMILES:   N(CCCCC)(CCCCC)CCCCC
InChI:   InChI=1/C15H33N/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.26292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.436 g/mol  logS: -4.16669  SlogP: 4.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066854  Sterimol/B1: 2.29315  Sterimol/B2: 3.02048  Sterimol/B3: 3.20308
  Sterimol/B4: 11.9174  Sterimol/L: 15.4292 
 
 Surface and Volume Properties
  Accessible surface: 583.314  Positive charged surface: 479.416  Negative charged surface: 103.898  Volume: 289.5
  Hydrophobic surface: 515.157  Hydrophilic surface: 68.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs00009776
ACROSORGANICS-ZINC01599570