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PUBCHEM-ZINC01184015

 MMsINC code: MMs02784390
Type: Neutral
Formula: C21H18N2O6
SMILES:   O(CC)c1ccc(cc1\C=C/1\C(=O)N(c2ccccc2C)C(=O)NC\1=O)C(O)=O
InChI:   InChI=1/C21H18N2O6/c1-3-29-17-9-8-13(20(26)27)10-14(17)11-15-18(24)22-21(28)23(19(15)25)16-7-5-4-6-12(16)2/h4-11H,3H2,1-2H3,(H,26,27)(H,22,24,28)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -5.03643  SlogP: 2.75832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647334  Sterimol/B1: 2.16108  Sterimol/B2: 3.40734  Sterimol/B3: 4.03592
  Sterimol/B4: 10.5124  Sterimol/L: 16.3688 
 
 Surface and Volume Properties
  Accessible surface: 646.257  Positive charged surface: 379.533  Negative charged surface: 266.725  Volume: 351.375
  Hydrophobic surface: 414.977  Hydrophilic surface: 231.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02784391
PUBCHEM-ZINC01184015