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NCID-ZINC01689853

 MMsINC code: MMs02322257
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(C(C)(C)C)(C)C
InChI:   InChI=1/C8H17NO/c1-7(2,3)8(4,5)6(9)10/h1-5H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.02743  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.517385  Sterimol/B1: 2.37481  Sterimol/B2: 2.79665  Sterimol/B3: 4.47865
  Sterimol/B4: 4.87451  Sterimol/L: 9.07021 
 
 Surface and Volume Properties
  Accessible surface: 324.64  Positive charged surface: 213.551  Negative charged surface: 111.089  Volume: 161.125
  Hydrophobic surface: 163.427  Hydrophilic surface: 161.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.