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ASINEX-ZINC00891749

 MMsINC code: MMs00209813
Type: Tautomer
Formula: C21H19NO7
SMILES:   O(C)c1cc(ccc1O)C\1N(CC(OC)=O)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H19NO7/c1-28-15-10-13(8-9-14(15)23)18-17(19(25)12-6-4-3-5-7-12)20(26)21(27)22(18)11-16(24)29-2/h3-10,18,23,25H,11H2,1-2H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -3.9592  SlogP: 2.091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192421  Sterimol/B1: 2.09307  Sterimol/B2: 3.01518  Sterimol/B3: 7.05483
  Sterimol/B4: 9.77242  Sterimol/L: 16.0055 
 
 Surface and Volume Properties
  Accessible surface: 642.329  Positive charged surface: 432.582  Negative charged surface: 209.747  Volume: 357.875
  Hydrophobic surface: 455.754  Hydrophilic surface: 186.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00209811
ASINEX-ZINC00891749