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NCID-ZINC05493266

 MMsINC code: MMs02466702
Type: Ionized
Formula: C17H17N2O6-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=CC(=O)N=C1CC(=O)c1ccccc1
InChI:   InChI=1/C17H17N2O6/c20-9-12-15(23)16(24)17(25-12)19-7-6-14(22)18-13(19)8-11(21)10-4-2-1-3-5-10/h1-7,12,15-17,20,23H,8-9H2/q-1/t12-,15+,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.331 g/mol  logS: -2.17789  SlogP: -0.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120769  Sterimol/B1: 3.43638  Sterimol/B2: 3.60766  Sterimol/B3: 3.80409
  Sterimol/B4: 8.58826  Sterimol/L: 14.5397 
 
 Surface and Volume Properties
  Accessible surface: 556.202  Positive charged surface: 315.49  Negative charged surface: 240.712  Volume: 306
  Hydrophobic surface: 363.802  Hydrophilic surface: 192.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02466701
NCID-ZINC05493266