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CHEMBRIDGE-ZINC02805854

 MMsINC code: MMs00716766
Type: Neutral
Formula: C21H18N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O
InChI:   InChI=1/C21H18N2O6/c1-12-5-3-4-6-17(12)23-19(25)16(18(24)22-21(23)28)11-14-7-9-15(10-8-14)29-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,28)/b16-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -5.06287  SlogP: 2.51332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454414  Sterimol/B1: 2.12908  Sterimol/B2: 2.72749  Sterimol/B3: 4.96289
  Sterimol/B4: 6.15534  Sterimol/L: 20.6965 
 
 Surface and Volume Properties
  Accessible surface: 639.92  Positive charged surface: 359.374  Negative charged surface: 280.546  Volume: 351.375
  Hydrophobic surface: 405.917  Hydrophilic surface: 234.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00716767
CHEMBRIDGE-ZINC02805854