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NCID-ZINC01588846

 MMsINC code: MMs02244277
Type: Neutral
Formula: C11H21NO
SMILES:   OC1CCCC1NC1CCCCC1
InChI:   InChI=1/C11H21NO/c13-11-8-4-7-10(11)12-9-5-2-1-3-6-9/h9-13H,1-8H2/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.38023  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881262  Sterimol/B1: 2.71684  Sterimol/B2: 3.2715  Sterimol/B3: 3.49882
  Sterimol/B4: 4.37831  Sterimol/L: 12.4765 
 
 Surface and Volume Properties
  Accessible surface: 407.86  Positive charged surface: 336.366  Negative charged surface: 71.4936  Volume: 204.625
  Hydrophobic surface: 353.429  Hydrophilic surface: 54.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02244278
NCID-ZINC01588846