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PUBCHEM-ZINC02982364

 MMsINC code: MMs02973829
Type: Neutral
Formula: C20H16N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C\1/C(=O)N(c2ccccc2)C(=O)NC/1=O
InChI:   InChI=1/C20H16N2O6/c1-12(19(25)26)28-15-9-7-13(8-10-15)11-16-17(23)21-20(27)22(18(16)24)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26)(H,21,23,27)/b16-11-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.356 g/mol  logS: -4.9024  SlogP: 2.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572649  Sterimol/B1: 3.12635  Sterimol/B2: 3.99768  Sterimol/B3: 5.77674
  Sterimol/B4: 6.51447  Sterimol/L: 15.7334 
 
 Surface and Volume Properties
  Accessible surface: 617.713  Positive charged surface: 343.495  Negative charged surface: 274.218  Volume: 335.25
  Hydrophobic surface: 379.327  Hydrophilic surface: 238.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02973830
PUBCHEM-ZINC02982364