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PUBCHEM-ZINC06088070

 MMsINC code: MMs03534024
Type: Tautomer
Formula: C23H25NO6
SMILES:   Oc1cc(ccc1)C\1N(CCOCCO)C(=O)C(=O)/C/1=C(\O)/CCc1ccccc1
InChI:   InChI=1/C23H25NO6/c25-12-14-30-13-11-24-21(17-7-4-8-18(26)15-17)20(22(28)23(24)29)19(27)10-9-16-5-2-1-3-6-16/h1-8,15,21,25-27H,9-14H2/b20-19+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -3.38414  SlogP: 2.39387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103319  Sterimol/B1: 3.87278  Sterimol/B2: 3.91186  Sterimol/B3: 5.79309
  Sterimol/B4: 8.88537  Sterimol/L: 16.2235 
 
 Surface and Volume Properties
  Accessible surface: 696.539  Positive charged surface: 451.768  Negative charged surface: 244.771  Volume: 389
  Hydrophobic surface: 518.52  Hydrophilic surface: 178.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03534021
PUBCHEM-ZINC06088070