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ASINEX-ZINC00667358

 MMsINC code: MMs00147207
Type: Neutral
Formula: C23H21NO6
SMILES:   o1c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c1C)-c1cc2OCCOc2cc1
InChI:   InChI=1/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -5.91304  SlogP: 3.45189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985252  Sterimol/B1: 2.24857  Sterimol/B2: 2.46572  Sterimol/B3: 6.31227
  Sterimol/B4: 9.06177  Sterimol/L: 17.7244 
 
 Surface and Volume Properties
  Accessible surface: 685.104  Positive charged surface: 420.191  Negative charged surface: 264.914  Volume: 378.875
  Hydrophobic surface: 550.122  Hydrophilic surface: 134.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00147208
ASINEX-ZINC00667358