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NCID-ZINC01683667

 MMsINC code: MMs02317282
Type: Neutral
Formula: C5H11NO2
SMILES:   O(CCNC(=O)C)C
InChI:   InChI=1/C5H11NO2/c1-5(7)6-3-4-8-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.86984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.08689  SlogP: -0.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06522  Sterimol/B1: 2.35985  Sterimol/B2: 2.65074  Sterimol/B3: 2.81675
  Sterimol/B4: 4.33406  Sterimol/L: 11.0612 
 
 Surface and Volume Properties
  Accessible surface: 323.222  Positive charged surface: 259.228  Negative charged surface: 63.9944  Volume: 123.75
  Hydrophobic surface: 259.134  Hydrophilic surface: 64.088
 
 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.