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BACHEM-ZINC03874422

 MMsINC code: MMs00484615
Type: Neutral
Formula: C4H9NO2
SMILES:   OC(=O)C(NC)C
InChI:   InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.31947  SlogP: -0.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166901  Sterimol/B1: 1.99249  Sterimol/B2: 2.60177  Sterimol/B3: 2.95364
  Sterimol/B4: 4.85242  Sterimol/L: 9.21459 
 
 Surface and Volume Properties
  Accessible surface: 276.902  Positive charged surface: 203.554  Negative charged surface: 73.3476  Volume: 102.375
  Hydrophobic surface: 138.671  Hydrophilic surface: 138.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.