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CHEMBLOCK-ZINC04343299

 MMsINC code: MMs00547955
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(C(N)(C)C)C
InChI:   InChI=1/C5H11NO/c1-4(7)5(2,3)6/h6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.27503  SlogP: 0.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416863  Sterimol/B1: 3.35821  Sterimol/B2: 3.51257  Sterimol/B3: 3.5376
  Sterimol/B4: 3.6355  Sterimol/L: 8.36961 
 
 Surface and Volume Properties
  Accessible surface: 280.651  Positive charged surface: 186.179  Negative charged surface: 94.4726  Volume: 113.625
  Hydrophobic surface: 165.715  Hydrophilic surface: 114.936
 
 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.