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CHEMBRIDGE-ZINC02998189

 MMsINC code: MMs00748747
Type: Neutral
Formula: C20H20N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC(O)=O
InChI:   InChI=1/C20H20N2O6/c1-27-15-7-3-13(4-8-15)11-17(20(26)21-12-18(23)24)22-19(25)14-5-9-16(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.388 g/mol  logS: -4.13945  SlogP: 1.6755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425357  Sterimol/B1: 2.1189  Sterimol/B2: 3.17837  Sterimol/B3: 3.51337
  Sterimol/B4: 11.4668  Sterimol/L: 18.6688 
 
 Surface and Volume Properties
  Accessible surface: 645.282  Positive charged surface: 420.758  Negative charged surface: 224.525  Volume: 349.75
  Hydrophobic surface: 452.25  Hydrophilic surface: 193.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00748748
CHEMBRIDGE-ZINC02998189