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NCID-ZINC01596206

 MMsINC code: MMs02250300
Type: Neutral
Formula: C7H17NO
SMILES:   OCC(CN(C)C)(C)C
InChI:   InChI=1/C7H17NO/c1-7(2,6-9)5-8(3)4/h9H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: 0.1088  SlogP: 0.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333719  Sterimol/B1: 2.33554  Sterimol/B2: 3.52392  Sterimol/B3: 3.74943
  Sterimol/B4: 4.81848  Sterimol/L: 9.24578 
 
 Surface and Volume Properties
  Accessible surface: 337.447  Positive charged surface: 293.01  Negative charged surface: 44.4371  Volume: 155.5
  Hydrophobic surface: 260.169  Hydrophilic surface: 77.278
 
 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


MMs02250301
NCID-ZINC01596206