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ASINEX-ZINC04870663

 MMsINC code: MMs00390609
Type: Tautomer
Formula: C24H27NO6
SMILES:   O(CC)c1ccc(cc1OC)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6/c1-5-31-18-11-10-17(14-19(18)30-4)21-20(22(26)16-8-6-15(2)7-9-16)23(27)24(28)25(21)12-13-29-3/h6-11,14,20-21H,5,12-13H2,1-4H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.80547  SlogP: 3.09572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246412  Sterimol/B1: 2.08954  Sterimol/B2: 3.84399  Sterimol/B3: 5.82526
  Sterimol/B4: 11.3858  Sterimol/L: 15.2425 
 
 Surface and Volume Properties
  Accessible surface: 658.137  Positive charged surface: 476.23  Negative charged surface: 181.907  Volume: 406.625
  Hydrophobic surface: 523.054  Hydrophilic surface: 135.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00390607
ASINEX-ZINC04870663