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NCID-ZINC05395745

 MMsINC code: MMs02459078
Type: Neutral
Formula: C6H11NO5
SMILES:   O1C(C(O)CO)C(O)C(N)C1=O
InChI:   InChI=1/C6H11NO5/c7-3-4(10)5(2(9)1-8)12-6(3)11/h2-5,8-10H,1,7H2/t2-,3+,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.76871  SlogP: -3.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145329  Sterimol/B1: 2.73975  Sterimol/B2: 3.20352  Sterimol/B3: 3.76767
  Sterimol/B4: 4.02852  Sterimol/L: 10.9677 
 
 Surface and Volume Properties
  Accessible surface: 345.399  Positive charged surface: 246.691  Negative charged surface: 98.7079  Volume: 147.875
  Hydrophobic surface: 103.772  Hydrophilic surface: 241.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.