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BACHEM-ZINC01576071

 MMsINC code: MMs00482262
Type: Neutral
Formula: C20H22N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C20H22N2O7/c23-11-17(19(26)27)21-18(25)16(10-13-6-8-15(24)9-7-13)22-20(28)29-12-14-4-2-1-3-5-14/h1-9,16-17,23-24H,10-12H2,(H,21,25)(H,22,28)(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -3.04112  SlogP: 1.05777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684279  Sterimol/B1: 2.88449  Sterimol/B2: 3.56631  Sterimol/B3: 4.49331
  Sterimol/B4: 10.1901  Sterimol/L: 18.2914 
 
 Surface and Volume Properties
  Accessible surface: 701.765  Positive charged surface: 422.88  Negative charged surface: 278.884  Volume: 365.125
  Hydrophobic surface: 440.804  Hydrophilic surface: 260.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00482263
BACHEM-ZINC01576071