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ACROSORGANICS-ZINC01532620

 MMsINC code: MMs00009055
Type: Neutral
Formula: C4H9NO2
SMILES:   OC(=O)CCCN
InChI:   InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.21359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.63857  SlogP: -0.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675503  Sterimol/B1: 2.44919  Sterimol/B2: 2.61027  Sterimol/B3: 2.82021
  Sterimol/B4: 3.1562  Sterimol/L: 10.3772 
 
 Surface and Volume Properties
  Accessible surface: 282.471  Positive charged surface: 209.137  Negative charged surface: 73.334  Volume: 103.75
  Hydrophobic surface: 115.802  Hydrophilic surface: 166.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.