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PUBCHEM-ZINC01169936

 MMsINC code: MMs02782289
Type: Neutral
Formula: C26H23NO4
SMILES:   O(C)c1cc(ccc1)C(=O)NC(c1c2c(ccc1O)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C26H23NO4/c1-30-20-13-10-18(11-14-20)25(27-26(29)19-7-5-8-21(16-19)31-2)24-22-9-4-3-6-17(22)12-15-23(24)28/h3-16,25,28H,1-2H3,(H,27,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -6.6835  SlogP: 5.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13998  Sterimol/B1: 2.22517  Sterimol/B2: 4.35064  Sterimol/B3: 5.06449
  Sterimol/B4: 12.3123  Sterimol/L: 16.7818 
 
 Surface and Volume Properties
  Accessible surface: 692.461  Positive charged surface: 429.359  Negative charged surface: 254.382  Volume: 401.125
  Hydrophobic surface: 624.262  Hydrophilic surface: 68.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.