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ASINEX-ZINC04870544

 MMsINC code: MMs00390534
Type: Tautomer
Formula: C23H25NO6
SMILES:   O(CC)c1ccc(cc1OC)C\1N(CCOC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C23H25NO6/c1-4-30-17-11-10-16(14-18(17)29-3)20-19(21(25)15-8-6-5-7-9-15)22(26)23(27)24(20)12-13-28-2/h5-11,14,20,25H,4,12-13H2,1-3H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.43321  SlogP: 3.2575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257653  Sterimol/B1: 3.00381  Sterimol/B2: 6.03028  Sterimol/B3: 7.21799
  Sterimol/B4: 8.81258  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 694.618  Positive charged surface: 510  Negative charged surface: 184.617  Volume: 393.25
  Hydrophobic surface: 571.682  Hydrophilic surface: 122.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00390532
ASINEX-ZINC04870544