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ACROSORGANICS-ZINC00404413

 MMsINC code: MMs00007738
Type: Neutral
Formula: C5H11NO2
SMILES:   O(CC)C(=O)NCC
InChI:   InChI=1/C5H11NO2/c1-3-6-5(7)8-4-2/h3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.49435  SlogP: 0.7524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040292  Sterimol/B1: 2.17917  Sterimol/B2: 2.37471  Sterimol/B3: 2.37587
  Sterimol/B4: 3.80269  Sterimol/L: 12.025 
 
 Surface and Volume Properties
  Accessible surface: 323.005  Positive charged surface: 245.431  Negative charged surface: 77.5739  Volume: 122.625
  Hydrophobic surface: 210.087  Hydrophilic surface: 112.918
 
 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.