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PUBCHEM-ZINC02584432

 MMsINC code: MMs02904597
Type: Neutral
Formula: C5H9NO
SMILES:   OC(CC#N)(C)C
InChI:   InChI=1/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.30171  SlogP: 0.670984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388458  Sterimol/B1: 2.78574  Sterimol/B2: 2.88015  Sterimol/B3: 3.59883
  Sterimol/B4: 4.09922  Sterimol/L: 9.00865 
 
 Surface and Volume Properties
  Accessible surface: 277.728  Positive charged surface: 178.908  Negative charged surface: 98.82  Volume: 109.125
  Hydrophobic surface: 129.312  Hydrophilic surface: 148.416
 
 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: no related molecules available.