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IBS-ZINC00702904

 MMsINC code: MMs01757008
Type: Tautomer
Formula: C24H26N2O6
SMILES:   O1CCOc2c1cc(cc2)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1OC
InChI:   InChI=1/C24H26N2O6/c1-25(2)10-11-26-21(16-6-4-5-7-17(16)30-3)20(23(28)24(26)29)22(27)15-8-9-18-19(14-15)32-13-12-31-18/h4-9,14,20-21H,10-13H2,1-3H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.48 g/mol  logS: -3.95881  SlogP: 2.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128667  Sterimol/B1: 2.74352  Sterimol/B2: 3.69945  Sterimol/B3: 7.04422
  Sterimol/B4: 7.22763  Sterimol/L: 18.1022 
 
 Surface and Volume Properties
  Accessible surface: 665.038  Positive charged surface: 495.321  Negative charged surface: 169.717  Volume: 408
  Hydrophobic surface: 541.683  Hydrophilic surface: 123.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01757006
IBS-ZINC00702904