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NCID-ZINC00394093

 MMsINC code: MMs02215149
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(NC(C)C)C
InChI:   InChI=1/C5H11NO/c1-4(2)6-5(3)7/h4H,1-3H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.613872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.42489  SlogP: 0.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135942  Sterimol/B1: 2.38971  Sterimol/B2: 2.94263  Sterimol/B3: 2.9896
  Sterimol/B4: 4.70635  Sterimol/L: 9.32387 
 
 Surface and Volume Properties
  Accessible surface: 294.514  Positive charged surface: 201.04  Negative charged surface: 93.474  Volume: 115
  Hydrophobic surface: 201.284  Hydrophilic surface: 93.23
 
 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.