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CHEMDIV-ZINC06751368

 MMsINC code: MMs01014332
Type: Neutral
Formula: C26H29NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4ccccc4C)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C26H29NO4/c1-16-8-4-5-9-18(16)15-27-25(29)24-17(2)22-20(30-24)10-11-21-23(22)19(28)14-26(31-21)12-6-3-7-13-26/h4-5,8-11,19,28H,3,6-7,12-15H2,1-2H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -7.1747  SlogP: 5.86034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555955  Sterimol/B1: 2.24137  Sterimol/B2: 4.34885  Sterimol/B3: 4.95602
  Sterimol/B4: 6.04213  Sterimol/L: 20.0428 
 
 Surface and Volume Properties
  Accessible surface: 699.579  Positive charged surface: 469.662  Negative charged surface: 225.166  Volume: 413.25
  Hydrophobic surface: 620.382  Hydrophilic surface: 79.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.