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ACROSORGANICS-ZINC01675345

 MMsINC code: MMs00010626
Type: Tautomer
Formula: C12H27N
SMILES:   N(CCCC)(CCCC)CCCC
InChI:   InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.33636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -2.62103  SlogP: 3.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102418  Sterimol/B1: 2.40281  Sterimol/B2: 2.58169  Sterimol/B3: 3.65205
  Sterimol/B4: 9.72561  Sterimol/L: 13.2239 
 
 Surface and Volume Properties
  Accessible surface: 496.493  Positive charged surface: 398.04  Negative charged surface: 98.4528  Volume: 236.125
  Hydrophobic surface: 424.556  Hydrophilic surface: 71.937
 
 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: 1
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Parent related molecule:


MMs00010625
ACROSORGANICS-ZINC01675345