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NCID-ZINC01562264

 MMsINC code: MMs02224253
Type: Neutral
Formula: C10H21NO
SMILES:   OCCN1CCCCCCCC1
InChI:   InChI=1/C10H21NO/c12-10-9-11-7-5-3-1-2-4-6-8-11/h12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.27225  SlogP: 1.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238888  Sterimol/B1: 2.79041  Sterimol/B2: 3.13987  Sterimol/B3: 3.83417
  Sterimol/B4: 5.33459  Sterimol/L: 10.776 
 
 Surface and Volume Properties
  Accessible surface: 380.386  Positive charged surface: 330.314  Negative charged surface: 50.0721  Volume: 194.25
  Hydrophobic surface: 339.193  Hydrophilic surface: 41.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02224254
NCID-ZINC01562264