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PUBCHEM-ZINC01529771

 MMsINC code: MMs02813038
Type: Neutral
Formula: C7H11NO5
SMILES:   OC(=O)C(N)CCCC(=O)C(O)=O
InChI:   InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: 0.10961  SlogP: -0.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582038  Sterimol/B1: 2.60079  Sterimol/B2: 3.07639  Sterimol/B3: 3.36191
  Sterimol/B4: 3.58154  Sterimol/L: 13.3089 
 
 Surface and Volume Properties
  Accessible surface: 385.149  Positive charged surface: 240.875  Negative charged surface: 144.273  Volume: 165
  Hydrophobic surface: 100.062  Hydrophilic surface: 285.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02813039
PUBCHEM-ZINC01529771