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ENAMINE-ZINC06179996

 MMsINC code: MMs01659398
Type: Neutral
Formula: C20H16N2O4
SMILES:   o1c(ccc1\C=N\NC(=O)c1ccccc1)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H16N2O4/c1-25-20(24)16-9-7-14(8-10-16)18-12-11-17(26-18)13-21-22-19(23)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.358 g/mol  logS: -6.06663  SlogP: 3.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00114073  Sterimol/B1: 2.3747  Sterimol/B2: 2.3754  Sterimol/B3: 3.13781
  Sterimol/B4: 7.31761  Sterimol/L: 22.4606 
 
 Surface and Volume Properties
  Accessible surface: 646.251  Positive charged surface: 383.228  Negative charged surface: 263.023  Volume: 328.875
  Hydrophobic surface: 519.081  Hydrophilic surface: 127.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.