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IBS-ZINC02087271

 MMsINC code: MMs01781853
Type: Tautomer
Formula: C21H21NO7
SMILES:   O(C)c1cc(ccc1O)C\1N(CCO)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO7/c1-28-14-6-3-12(4-7-14)19(25)17-18(22(9-10-23)21(27)20(17)26)13-5-8-15(24)16(11-13)29-2/h3-8,11,18,23-25H,9-10H2,1-2H3/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -3.39887  SlogP: 1.9189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303889  Sterimol/B1: 4.41968  Sterimol/B2: 5.07812  Sterimol/B3: 5.86287
  Sterimol/B4: 5.95114  Sterimol/L: 14.548 
 
 Surface and Volume Properties
  Accessible surface: 591.469  Positive charged surface: 414.949  Negative charged surface: 176.52  Volume: 360.625
  Hydrophobic surface: 377.371  Hydrophilic surface: 214.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:


MMs01781851
IBS-ZINC02087271