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NCID-ZINC01592141

 MMsINC code: MMs02246713
Type: Neutral
Formula: C5H11NO2
SMILES:   O(CC)C(=O)N(C)C
InChI:   InChI=1/C5H11NO2/c1-4-8-5(7)6(2)3/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.10344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.06115  SlogP: 0.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056376  Sterimol/B1: 2.37574  Sterimol/B2: 2.51198  Sterimol/B3: 3.08847
  Sterimol/B4: 3.92749  Sterimol/L: 10.6826 
 
 Surface and Volume Properties
  Accessible surface: 318.706  Positive charged surface: 272.48  Negative charged surface: 46.2267  Volume: 123.625
  Hydrophobic surface: 257.877  Hydrophilic surface: 60.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.