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ALFAAESAR-ZINC01678903

 MMsINC code: MMs00021751
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)CCC(=O)N(C)C
InChI:   InChI=1/C6H11NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.851796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.5832  SlogP: -0.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456062  Sterimol/B1: 2.37495  Sterimol/B2: 2.51303  Sterimol/B3: 2.70908
  Sterimol/B4: 4.25795  Sterimol/L: 11.7196 
 
 Surface and Volume Properties
  Accessible surface: 336.502  Positive charged surface: 260.178  Negative charged surface: 76.3242  Volume: 139.75
  Hydrophobic surface: 204.016  Hydrophilic surface: 132.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00021752
ALFAAESAR-ZINC01678903