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IBS-ZINC00702904

 MMsINC code: MMs01757010
Type: Tautomer
Formula: C24H26N2O6
SMILES:   O1CCOc2c1cc(cc2)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=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/h4-9,14,21,27H,10-13H2,1-3H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.48 g/mol  logS: -4.06047  SlogP: 2.5452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135627  Sterimol/B1: 4.5649  Sterimol/B2: 4.65665  Sterimol/B3: 5.27622
  Sterimol/B4: 6.81214  Sterimol/L: 18.3677 
 
 Surface and Volume Properties
  Accessible surface: 701.761  Positive charged surface: 530.266  Negative charged surface: 171.495  Volume: 409.75
  Hydrophobic surface: 596.035  Hydrophilic surface: 105.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs01757006
IBS-ZINC00702904