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NCID-ZINC05600639

 MMsINC code: MMs02479088
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)=39.4164 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: 0.260072  Sterimol/B1: 2.24428  Sterimol/B2: 2.69395  Sterimol/B3: 3.84419
  Sterimol/B4: 4.76454  Sterimol/L: 9.90456 
 
 Surface and Volume Properties
  Accessible surface: 320.126  Positive charged surface: 223.96  Negative charged surface: 96.1663  Volume: 138.25
  Hydrophobic surface: 102.266  Hydrophilic surface: 217.86
 
 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.