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NCID-ZINC05600628

 MMsINC code: MMs02479080
Type: Neutral
Formula: C6H9NO5
SMILES:   O1C2C(OCC(O)C2O)NC1=O
InChI:   InChI=1/C6H9NO5/c8-2-1-11-5-4(3(2)9)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/t2-,3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=41.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.2441  SlogP: -1.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181422  Sterimol/B1: 2.19298  Sterimol/B2: 2.75854  Sterimol/B3: 3.42335
  Sterimol/B4: 5.5601  Sterimol/L: 9.82657 
 
 Surface and Volume Properties
  Accessible surface: 324.427  Positive charged surface: 223.471  Negative charged surface: 100.955  Volume: 138
  Hydrophobic surface: 102.689  Hydrophilic surface: 221.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.