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NCID-ZINC01759522

 MMsINC code: MMs02366537
Type: Neutral
Formula: C6H11NO5
SMILES:   OC(C(N)C(O)=O)CCC(O)=O
InChI:   InChI=1/C6H11NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h3,5,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=28.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.84527  SlogP: -1.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106032  Sterimol/B1: 2.81359  Sterimol/B2: 3.33495  Sterimol/B3: 3.55107
  Sterimol/B4: 3.57347  Sterimol/L: 12.1847 
 
 Surface and Volume Properties
  Accessible surface: 353.227  Positive charged surface: 221.475  Negative charged surface: 131.752  Volume: 152
  Hydrophobic surface: 85.7291  Hydrophilic surface: 267.4979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02366538
NCID-ZINC01759522