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NCID-ZINC01649069

 MMsINC code: MMs02289100
Type: Neutral
Formula: C11H25NO
SMILES:   OCCCCCN(CCC)CCC
InChI:   InChI=1/C11H25NO/c1-3-8-12(9-4-2)10-6-5-7-11-13/h13H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -0.94916  SlogP: 2.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600696  Sterimol/B1: 2.41827  Sterimol/B2: 2.94423  Sterimol/B3: 3.14303
  Sterimol/B4: 8.60848  Sterimol/L: 14.0781 
 
 Surface and Volume Properties
  Accessible surface: 478.001  Positive charged surface: 390.004  Negative charged surface: 87.9968  Volume: 225.625
  Hydrophobic surface: 378.603  Hydrophilic surface: 99.398
 
 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


MMs02289101
NCID-ZINC01649069