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PUBCHEM-ZINC06240066

 MMsINC code: MMs03631843
Type: Tautomer
Formula: C28H27NO7
SMILES:   O(C)c1cc(ccc1OC)CCN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1cc(OC)
c(O)cc1
InChI:   InChI=1/C28H27NO7/c1-34-21-12-9-17(15-23(21)36-3)13-14-29-25(19-10-11-20(30)22(16-19)35-2)24(27(32)28(29)33)26(31)18-7-5-4-6-8-18/h4-12,15-16,25,30-31H,13-14H2,1-3H3/b26-24+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.524 g/mol  logS: -5.48116  SlogP: 4.17787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692609  Sterimol/B1: 2.48638  Sterimol/B2: 5.63109  Sterimol/B3: 6.37436
  Sterimol/B4: 7.18106  Sterimol/L: 20.2789 
 
 Surface and Volume Properties
  Accessible surface: 771.1  Positive charged surface: 545.571  Negative charged surface: 225.529  Volume: 459
  Hydrophobic surface: 609.542  Hydrophilic surface: 161.558
 
 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:


MMs03631840
PUBCHEM-ZINC06240066