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CHEMBRIDGE-ZINC02087375

 MMsINC code: MMs00702094
Type: Tautomer
Formula: C22H23NO7
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCO)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO7/c1-28-15-7-4-13(5-8-15)20(25)18-19(23(10-11-24)22(27)21(18)26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,19,24-25H,10-11H2,1-3H3/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.8112  SlogP: 2.2219  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272837  Sterimol/B1: 4.22363  Sterimol/B2: 5.14614  Sterimol/B3: 5.22969
  Sterimol/B4: 7.02494  Sterimol/L: 14.5588 
 
 Surface and Volume Properties
  Accessible surface: 608.899  Positive charged surface: 459.382  Negative charged surface: 149.517  Volume: 377.5
  Hydrophobic surface: 453.409  Hydrophilic surface: 155.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00702093
CHEMBRIDGE-ZINC02087375