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ASINEX-ZINC04892662

 MMsINC code: MMs00396484
Type: Neutral
Formula: C16H22N2O7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H22N2O7/c1-8(20)17-10-3-5-11(6-4-10)24-16-13(18-9(2)21)15(23)14(22)12(7-19)25-16/h3-6,12-16,19,22-23H,7H2,1-2H3,(H,17,20)(H,18,21)/t12-,13+,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.359 g/mol  logS: -1.38923  SlogP: -1.0325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823705  Sterimol/B1: 3.05265  Sterimol/B2: 4.276  Sterimol/B3: 5.29387
  Sterimol/B4: 5.51282  Sterimol/L: 16.2179 
 
 Surface and Volume Properties
  Accessible surface: 602.869  Positive charged surface: 417.766  Negative charged surface: 185.103  Volume: 317.375
  Hydrophobic surface: 395.943  Hydrophilic surface: 206.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.