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PUBCHEM-ZINC03874311

MMsINC code: MMs03082259

Type: Ionized
Formula: C18H16N2O9-2
SMILES:   O1C2N(C(=O)C2(OC)NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(C(=O)[O-])=
C(C1)C
InChI:   InChI=1/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/p-2/t11-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.331 g/mol  logS: -2.79222  SlogP: -3.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125958  Sterimol/B1: 2.33728  Sterimol/B2: 3.54799  Sterimol/B3: 4.87618
  Sterimol/B4: 8.49971  Sterimol/L: 16.0419 
 
 Surface and Volume Properties
  Accessible surface: 618.117  Positive charged surface: 322.926  Negative charged surface: 286.759  Volume: 340.5
  Hydrophobic surface: 338.624  Hydrophilic surface: 279.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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MMs03082258
PUBCHEM-ZINC03874311