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NCID-ZINC01653148

 MMsINC code: MMs02292229
Type: Neutral
Formula: C7H11NO
SMILES:   O=CC(CCC#N)(C)C
InChI:   InChI=1/C7H11NO/c1-7(2,6-9)4-3-5-8/h6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.36961  SlogP: 1.51528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.373644  Sterimol/B1: 2.05653  Sterimol/B2: 3.20018  Sterimol/B3: 3.45931
  Sterimol/B4: 4.83507  Sterimol/L: 10.3758 
 
 Surface and Volume Properties
  Accessible surface: 316.931  Positive charged surface: 201.469  Negative charged surface: 115.462  Volume: 137.75
  Hydrophobic surface: 154.205  Hydrophilic surface: 162.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.