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PUBCHEM-ZINC00562552

 MMsINC code: MMs02703991
Type: Neutral
Formula: C20H16N2O4
SMILES:   o1c(ccc1\C=N\NC(=O)c1ccc(cc1)C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H16N2O4/c1-13-2-4-15(5-3-13)19(23)22-21-12-17-10-11-18(26-17)14-6-8-16(9-7-14)20(24)25/h2-12H,1H3,(H,22,23)(H,24,25)/b21-12+

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Potential Energy
Epot(MMFF94)=99.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -6.12822  SlogP: 3.71712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00114626  Sterimol/B1: 2.10417  Sterimol/B2: 2.51227  Sterimol/B3: 4.40195
  Sterimol/B4: 6.2147  Sterimol/L: 21.8486 
 
 Surface and Volume Properties
  Accessible surface: 642.827  Positive charged surface: 352.703  Negative charged surface: 290.124  Volume: 328.25
  Hydrophobic surface: 458.318  Hydrophilic surface: 184.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02703992
PUBCHEM-ZINC00562552