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IBS-ZINC06664902

 MMsINC code: MMs01963962
Type: Tautomer
Formula: C22H21NO7
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCO)C(=O)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H21NO7/c1-29-16-9-7-14(8-10-16)19(25)17-18(23(11-12-24)21(27)20(17)26)13-3-5-15(6-4-13)22(28)30-2/h3-10,17-18,24H,11-12H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -3.99051  SlogP: 1.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215687  Sterimol/B1: 2.45252  Sterimol/B2: 3.06972  Sterimol/B3: 6.17044
  Sterimol/B4: 11.3768  Sterimol/L: 14.6961 
 
 Surface and Volume Properties
  Accessible surface: 644.218  Positive charged surface: 448.866  Negative charged surface: 195.352  Volume: 372.5
  Hydrophobic surface: 452.367  Hydrophilic surface: 191.851
 
 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:


MMs01963960
IBS-ZINC06664902