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ENAMINE-ZINC03509644

 MMsINC code: MMs01481914
Type: Neutral
Formula: C25H20N2O9
SMILES:   O1CCOc2c1cc(cc2)C(=O)c1ccccc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc
1OC)=O
InChI:   InChI=1/C25H20N2O9/c1-33-20-9-7-16(27(31)32)13-19(20)26-23(28)14-36-25(30)18-5-3-2-4-17(18)24(29)15-6-8-21-22(12-15)35-11-10-34-21/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.44 g/mol  logS: -6.92606  SlogP: 3.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347356  Sterimol/B1: 2.41624  Sterimol/B2: 3.84202  Sterimol/B3: 4.3564
  Sterimol/B4: 11.335  Sterimol/L: 19.2667 
 
 Surface and Volume Properties
  Accessible surface: 765.551  Positive charged surface: 467.454  Negative charged surface: 298.097  Volume: 425
  Hydrophobic surface: 571.204  Hydrophilic surface: 194.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.