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AURORAFEINCHEMIE-ZINC04428195

 MMsINC code: MMs00469695
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(C)C1=O
InChI:   InChI=1/C11H16N2O5/c1-6-4-13(11(17)12(2)10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.18692  SlogP: -0.7476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155891  Sterimol/B1: 2.50821  Sterimol/B2: 3.60069  Sterimol/B3: 4.64704
  Sterimol/B4: 6.34306  Sterimol/L: 12.6976 
 
 Surface and Volume Properties
  Accessible surface: 460.698  Positive charged surface: 338.305  Negative charged surface: 122.393  Volume: 228.625
  Hydrophobic surface: 300.485  Hydrophilic surface: 160.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.