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CHEMBLOCK-ZINC04127142

 MMsINC code: MMs00543104
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C(CO)C(O)C=CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H14N2O5/c1-6-4-13(11(17)12-10(6)16)9-3-2-7(15)8(5-14)18-9/h2-4,7-9,14-15H,5H2,1H3,(H,12,16,17)/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -0.59696  SlogP: -0.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145569  Sterimol/B1: 3.12352  Sterimol/B2: 3.27514  Sterimol/B3: 4.09897
  Sterimol/B4: 6.82965  Sterimol/L: 11.207 
 
 Surface and Volume Properties
  Accessible surface: 426.655  Positive charged surface: 285.427  Negative charged surface: 141.227  Volume: 219.625
  Hydrophobic surface: 196.183  Hydrophilic surface: 230.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.