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NCID-ZINC01693406

 MMsINC code: MMs02324884
Type: Neutral
Formula: C11H25NO
SMILES:   OCCCN(CCCC)CCCC
InChI:   InChI=1/C11H25NO/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -1.57606  SlogP: 2.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938351  Sterimol/B1: 2.4273  Sterimol/B2: 2.57491  Sterimol/B3: 3.534
  Sterimol/B4: 10.0427  Sterimol/L: 12.9957 
 
 Surface and Volume Properties
  Accessible surface: 482.408  Positive charged surface: 390.334  Negative charged surface: 92.0732  Volume: 225.25
  Hydrophobic surface: 379.252  Hydrophilic surface: 103.156
 
 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


MMs02324885
NCID-ZINC01693406