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ASINEX-ZINC04541052

 MMsINC code: MMs00350989
Type: Tautomer
Formula: C24H27NO6
SMILES:   O(C)c1cc(ccc1O)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C24H27NO6/c1-14-6-7-15(2)17(12-14)22(27)20-21(16-8-9-18(26)19(13-16)31-4)25(10-5-11-30-3)24(29)23(20)28/h6-9,12-13,20-21,26H,5,10-11H2,1-4H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.74162  SlogP: 3.10114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175296  Sterimol/B1: 2.03506  Sterimol/B2: 5.27344  Sterimol/B3: 7.1041
  Sterimol/B4: 7.70662  Sterimol/L: 17.9675 
 
 Surface and Volume Properties
  Accessible surface: 713.066  Positive charged surface: 497.922  Negative charged surface: 215.144  Volume: 406
  Hydrophobic surface: 560.935  Hydrophilic surface: 152.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00350987
ASINEX-ZINC04541052