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PUBCHEM-ZINC05591701

 MMsINC code: MMs03316205
Type: Neutral
Formula: C6H11NO3
SMILES:   O(C(=O)C(=O)NCC)CC
InChI:   InChI=1/C6H11NO3/c1-3-7-5(8)6(9)10-4-2/h3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.8257  SlogP: -0.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276815  Sterimol/B1: 2.37475  Sterimol/B2: 2.37573  Sterimol/B3: 2.92893
  Sterimol/B4: 3.77755  Sterimol/L: 13.3071 
 
 Surface and Volume Properties
  Accessible surface: 358.737  Positive charged surface: 253.8  Negative charged surface: 104.937  Volume: 143.375
  Hydrophobic surface: 212.435  Hydrophilic surface: 146.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.