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PUBCHEM-ZINC05552428

 MMsINC code: MMs03305045
Type: Neutral
Formula: C13H27N
SMILES:   N(C(CC1CCCCC1)C)CCCC
InChI:   InChI=1/C13H27N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.90311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.366 g/mol  logS: -3.73193  SlogP: 3.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112482  Sterimol/B1: 2.4335  Sterimol/B2: 3.24643  Sterimol/B3: 4.10091
  Sterimol/B4: 6.98203  Sterimol/L: 13.6778 
 
 Surface and Volume Properties
  Accessible surface: 478.04  Positive charged surface: 383.043  Negative charged surface: 94.9966  Volume: 240.125
  Hydrophobic surface: 421.969  Hydrophilic surface: 56.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03305046
PUBCHEM-ZINC05552428