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PUBCHEM-ZINC03734918

 MMsINC code: MMs03063207
Type: Neutral
Formula: C10H21N
SMILES:   N1CCCCCC1CCCC
InChI:   InChI=1/C10H21N/c1-2-3-7-10-8-5-4-6-9-11-10/h10-11H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.87282  SlogP: 2.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845465  Sterimol/B1: 2.69358  Sterimol/B2: 3.19758  Sterimol/B3: 3.30935
  Sterimol/B4: 4.50203  Sterimol/L: 12.8768 
 
 Surface and Volume Properties
  Accessible surface: 391.232  Positive charged surface: 322.817  Negative charged surface: 68.4154  Volume: 189
  Hydrophobic surface: 354.124  Hydrophilic surface: 37.108
 
 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


MMs03063208
PUBCHEM-ZINC03734918