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ACROSORGANICS-ZINC00167037

 MMsINC code: MMs00006387
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(N)C(C)(C)C
InChI:   InChI=1/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.48177  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.543283  Sterimol/B1: 2.93336  Sterimol/B2: 3.62369  Sterimol/B3: 3.62462
  Sterimol/B4: 3.88908  Sterimol/L: 8.17912 
 
 Surface and Volume Properties
  Accessible surface: 278.273  Positive charged surface: 186.027  Negative charged surface: 92.2463  Volume: 111.75
  Hydrophobic surface: 133.096  Hydrophilic surface: 145.177
 
 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.