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PUBCHEM-ZINC02023663

 MMsINC code: MMs02857376
Type: Neutral
Formula: C10H21N
SMILES:   N1(CCCCC1)CCCCC
InChI:   InChI=1/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.802  SlogP: 2.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601197  Sterimol/B1: 2.92686  Sterimol/B2: 3.15517  Sterimol/B3: 3.80911
  Sterimol/B4: 3.88292  Sterimol/L: 13.6536 
 
 Surface and Volume Properties
  Accessible surface: 404.595  Positive charged surface: 342.012  Negative charged surface: 62.5828  Volume: 191.125
  Hydrophobic surface: 380.331  Hydrophilic surface: 24.264
 
 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


MMs02857377
PUBCHEM-ZINC02023663