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PUBCHEM-ZINC05819668

 MMsINC code: MMs03398771
Type: Neutral
Formula: C8H13NO5
SMILES:   OC(=O)C(NC(=O)CCC)CC(O)=O
InChI:   InChI=1/C8H13NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=7.44453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.194 g/mol  logS: -0.36106  SlogP: -0.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678799  Sterimol/B1: 2.70914  Sterimol/B2: 3.19876  Sterimol/B3: 4.58519
  Sterimol/B4: 5.13642  Sterimol/L: 12.1913 
 
 Surface and Volume Properties
  Accessible surface: 410.668  Positive charged surface: 269.249  Negative charged surface: 141.42  Volume: 184.25
  Hydrophobic surface: 175.697  Hydrophilic surface: 234.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03398772
PUBCHEM-ZINC05819668