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NCID-ZINC01761313

 MMsINC code: MMs02367439
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(C(CC)C)CN(C)C
InChI:   InChI=1/C8H17NO/c1-5-7(2)8(10)6-9(3)4/h7H,5-6H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.7459  SlogP: 1.1632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079141  Sterimol/B1: 2.5686  Sterimol/B2: 2.86435  Sterimol/B3: 3.47157
  Sterimol/B4: 4.42491  Sterimol/L: 11.8794 
 
 Surface and Volume Properties
  Accessible surface: 369.559  Positive charged surface: 301.242  Negative charged surface: 68.3175  Volume: 168.25
  Hydrophobic surface: 303.617  Hydrophilic surface: 65.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02367440
NCID-ZINC01761313