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PUBCHEM-ZINC06032033

 MMsINC code: MMs03504710
Type: Neutral
Formula: C9H14N2O6
SMILES:   O1C(CO)C(O)CC1N1C(O)(C)C(=O)NC1=O
InChI:   InChI=1/C9H14N2O6/c1-9(16)7(14)10-8(15)11(9)6-2-4(13)5(3-12)17-6/h4-6,12-13,16H,2-3H2,1H3,(H,10,14,15)/t4-,5+,6+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: -0.18402  SlogP: -2.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173976  Sterimol/B1: 2.86802  Sterimol/B2: 3.02468  Sterimol/B3: 4.10128
  Sterimol/B4: 4.92131  Sterimol/L: 12.0461 
 
 Surface and Volume Properties
  Accessible surface: 425.606  Positive charged surface: 287.058  Negative charged surface: 138.548  Volume: 204.625
  Hydrophobic surface: 149.007  Hydrophilic surface: 276.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.