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PUBCHEM-ZINC06060029

 MMsINC code: MMs03517902
Type: Ionized
Formula: C20H18N2O4-2
SMILES:   O=C([O-])CC\C(=N\N\C(=C/CC(=O)[O-])\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H20N2O4/c23-19(24)13-11-17(15-7-3-1-4-8-15)21-22-18(12-14-20(25)26)16-9-5-2-6-10-16/h1-11,21H,12-14H2,(H,23,24)(H,25,26)/p-2/b17-11+,22-18+

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Potential Energy
Epot(MMFF94)=84.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -3.97946  SlogP: 0.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613135  Sterimol/B1: 3.25396  Sterimol/B2: 3.50839  Sterimol/B3: 5.14571
  Sterimol/B4: 8.38659  Sterimol/L: 15.5439 
 
 Surface and Volume Properties
  Accessible surface: 620.335  Positive charged surface: 305.619  Negative charged surface: 314.716  Volume: 338
  Hydrophobic surface: 421.387  Hydrophilic surface: 198.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03517901
PUBCHEM-ZINC06060029