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PUBCHEM-ZINC06030500

 MMsINC code: MMs03503003
Type: Neutral
Formula: C9H15NO6
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C1C)C=O
InChI:   InChI=1/C9H15NO6/c1-4-9(15)10-5(2-11)8(16-4)7(14)6(13)3-12/h2,4-8,12-14H,3H2,1H3,(H,10,15)/t4-,5+,6+,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=92.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: 0.19327  SlogP: -2.8285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108899  Sterimol/B1: 2.27616  Sterimol/B2: 3.1525  Sterimol/B3: 3.23963
  Sterimol/B4: 7.72072  Sterimol/L: 12.4629 
 
 Surface and Volume Properties
  Accessible surface: 414.412  Positive charged surface: 287.273  Negative charged surface: 127.139  Volume: 202.625
  Hydrophobic surface: 171.201  Hydrophilic surface: 243.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.