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ALFAAESAR-ZINC01683177

 MMsINC code: MMs00021809
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCCCCNC(=O)C
InChI:   InChI=1/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.62994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.25354  SlogP: 0.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273511  Sterimol/B1: 2.37507  Sterimol/B2: 2.37558  Sterimol/B3: 2.89208
  Sterimol/B4: 3.79684  Sterimol/L: 15.5264 
 
 Surface and Volume Properties
  Accessible surface: 405.439  Positive charged surface: 285.598  Negative charged surface: 119.841  Volume: 176.125
  Hydrophobic surface: 251.432  Hydrophilic surface: 154.007
 
 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


MMs00021810
ALFAAESAR-ZINC01683177