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PUBCHEM-ZINC06274341

 MMsINC code: MMs03653016
Type: Neutral
Formula: C10H21N
SMILES:   N1C(CCC1CCC)CCC
InChI:   InChI=1/C10H21N/c1-3-5-9-7-8-10(11-9)6-4-2/h9-11H,3-8H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.99826  SlogP: 2.7072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807359  Sterimol/B1: 2.41948  Sterimol/B2: 2.71546  Sterimol/B3: 3.32537
  Sterimol/B4: 6.10227  Sterimol/L: 12.7104 
 
 Surface and Volume Properties
  Accessible surface: 409.433  Positive charged surface: 326.79  Negative charged surface: 82.6428  Volume: 192
  Hydrophobic surface: 355.274  Hydrophilic surface: 54.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03653017
PUBCHEM-ZINC06274341