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NCID-ZINC01669842

 MMsINC code: MMs02305927
Type: Neutral
Formula: C9H21NO
SMILES:   OCC(NCCC(C)C)(C)C
InChI:   InChI=1/C9H21NO/c1-8(2)5-6-10-9(3,4)7-11/h8,10-11H,5-7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.36878  SlogP: 1.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117713  Sterimol/B1: 2.51972  Sterimol/B2: 3.16422  Sterimol/B3: 3.56305
  Sterimol/B4: 4.25085  Sterimol/L: 13.0386 
 
 Surface and Volume Properties
  Accessible surface: 400.05  Positive charged surface: 309.183  Negative charged surface: 90.8672  Volume: 188.75
  Hydrophobic surface: 268.197  Hydrophilic surface: 131.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02305928
NCID-ZINC01669842