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CHEMBRIDGE-ZINC02090764

 MMsINC code: MMs00702162
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(O)=O)C
InChI:   InChI=1/C21H22N2O5/c1-14(12-19(24)25)22-21(27)18(13-15-8-10-17(28-2)11-9-15)23-20(26)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)/b18-13-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.2982  SlogP: 2.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106624  Sterimol/B1: 2.0353  Sterimol/B2: 3.48397  Sterimol/B3: 6.86097
  Sterimol/B4: 9.0764  Sterimol/L: 17.0231 
 
 Surface and Volume Properties
  Accessible surface: 657.435  Positive charged surface: 399.809  Negative charged surface: 257.626  Volume: 362.375
  Hydrophobic surface: 492.332  Hydrophilic surface: 165.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00702163
CHEMBRIDGE-ZINC02090764