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PUBCHEM-ZINC05457380

 MMsINC code: MMs03275293
Type: Neutral
Formula: C11H17N
SMILES:   N(CC#CC#CCCCC)(C)C
InChI:   InChI=1/C11H17N/c1-4-5-6-7-8-9-10-11-12(2)3/h4-6,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -3.21138  SlogP: 1.74502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248857  Sterimol/B1: 2.45923  Sterimol/B2: 2.85281  Sterimol/B3: 2.97603
  Sterimol/B4: 4.83876  Sterimol/L: 15.9504 
 
 Surface and Volume Properties
  Accessible surface: 458.251  Positive charged surface: 342.37  Negative charged surface: 68.9924  Volume: 202.625
  Hydrophobic surface: 390.052  Hydrophilic surface: 68.199
 
 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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Ions/Tautomers related molecules


MMs03275294
PUBCHEM-ZINC05457380