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PUBCHEM-ZINC02018515

 MMsINC code: MMs02854144
Type: Neutral
Formula: C11H23N
SMILES:   N(C(CCCCCC)C)C1CC1
InChI:   InChI=1/C11H23N/c1-3-4-5-6-7-10(2)12-11-8-9-11/h10-12H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.75812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.82693  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540839  Sterimol/B1: 2.82071  Sterimol/B2: 3.03507  Sterimol/B3: 3.53019
  Sterimol/B4: 5.58142  Sterimol/L: 14.772 
 
 Surface and Volume Properties
  Accessible surface: 455.861  Positive charged surface: 356.303  Negative charged surface: 99.5583  Volume: 212.625
  Hydrophobic surface: 364.646  Hydrophilic surface: 91.215
 
 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


MMs02854145
PUBCHEM-ZINC02018515