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PUBCHEM-ZINC06521120

 MMsINC code: MMs03779519
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)(CO)CO
InChI:   InChI=1/C11H14N2O5/c1-7-4-13(10(17)12-9(7)16)8-2-3-11(5-14,6-15)18-8/h2-4,8,14-15H,5-6H2,1H3,(H,12,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=56.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -0.59696  SlogP: -0.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125102  Sterimol/B1: 2.89807  Sterimol/B2: 3.75745  Sterimol/B3: 4.43335
  Sterimol/B4: 4.93663  Sterimol/L: 12.6574 
 
 Surface and Volume Properties
  Accessible surface: 430.869  Positive charged surface: 297.603  Negative charged surface: 133.266  Volume: 219.75
  Hydrophobic surface: 225.014  Hydrophilic surface: 205.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.