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CHEMSTAR-ZINC04014689

 MMsINC code: MMs01086581
Type: Neutral
Formula: C26H36N2O5
SMILES:   O(CCCC(=O)Nc1ccc([N+](=O)[O-])cc1O)c1ccc(cc1C(CC)(C)C)C(CC)(
C)C
InChI:   InChI=1/C26H36N2O5/c1-7-25(3,4)18-11-14-23(20(16-18)26(5,6)8-2)33-15-9-10-24(30)27-21-13-12-19(28(31)32)17-22(21)29/h11-14,16-17,29H,7-10,15H2,1-6H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.583 g/mol  logS: -8.69981  SlogP: 6.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304035  Sterimol/B1: 2.5709  Sterimol/B2: 3.5986  Sterimol/B3: 3.72893
  Sterimol/B4: 9.29113  Sterimol/L: 22.8133 
 
 Surface and Volume Properties
  Accessible surface: 790.815  Positive charged surface: 485.646  Negative charged surface: 305.169  Volume: 457.125
  Hydrophobic surface: 514.62  Hydrophilic surface: 276.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.