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PUBCHEM-ZINC03200683

 MMsINC code: MMs03007512
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(CC(N)C(O)=O)CC
InChI:   InChI=1/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.07426  SlogP: -0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202534  Sterimol/B1: 2.36572  Sterimol/B2: 3.16134  Sterimol/B3: 3.85454
  Sterimol/B4: 5.598  Sterimol/L: 10.434 
 
 Surface and Volume Properties
  Accessible surface: 360.512  Positive charged surface: 232.977  Negative charged surface: 127.535  Volume: 161.125
  Hydrophobic surface: 112.869  Hydrophilic surface: 247.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03007513
PUBCHEM-ZINC03200683