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PUBCHEM-ZINC06521211

 MMsINC code: MMs03779616
Type: Neutral
Formula: C11H16N2O5
SMILES:   OC1C(O)C(N2C=C(C)C(=O)NC2=O)CC1CO
InChI:   InChI=1/C11H16N2O5/c1-5-3-13(11(18)12-10(5)17)7-2-6(4-14)8(15)9(7)16/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.14333  SlogP: -1.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152847  Sterimol/B1: 2.84722  Sterimol/B2: 3.73547  Sterimol/B3: 4.21432
  Sterimol/B4: 4.5587  Sterimol/L: 13.9384 
 
 Surface and Volume Properties
  Accessible surface: 447.085  Positive charged surface: 315.337  Negative charged surface: 131.748  Volume: 225.25
  Hydrophobic surface: 222.451  Hydrophilic surface: 224.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.