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PUBCHEM-ZINC06095828

 MMsINC code: MMs03541903
Type: Neutral
Formula: C16H16N2O6
SMILES:   O1C(CO)C(OC(=O)c2ccccc2)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H16N2O6/c19-9-12-11(24-15(21)10-4-2-1-3-5-10)8-14(23-12)18-7-6-13(20)17-16(18)22/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.312 g/mol  logS: -2.65457  SlogP: 0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154192  Sterimol/B1: 3.55335  Sterimol/B2: 3.56721  Sterimol/B3: 4.58798
  Sterimol/B4: 7.12455  Sterimol/L: 15.36 
 
 Surface and Volume Properties
  Accessible surface: 553.516  Positive charged surface: 324.481  Negative charged surface: 229.036  Volume: 291.375
  Hydrophobic surface: 356.765  Hydrophilic surface: 196.751
 
 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.