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PUBCHEM-ZINC06074914

 MMsINC code: MMs03527637
Type: Neutral
Formula: C29H31FN2O6
SMILES:   Fc1ccc(cc1)C(N(C(=O)c1cc(OC)c(OC)cc1)Cc1cc2OCOc2cc1)C(=O)NC(
C)(C)C
InChI:   InChI=1/C29H31FN2O6/c1-29(2,3)31-27(33)26(19-7-10-21(30)11-8-19)32(16-18-6-12-23-25(14-18)38-17-37-23)28(34)20-9-13-22(35-4)24(15-20)36-5/h6-15,26H,16-17H2,1-5H3,(H,31,33)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.573 g/mol  logS: -6.46586  SlogP: 5.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223153  Sterimol/B1: 3.38979  Sterimol/B2: 3.85893  Sterimol/B3: 7.15609
  Sterimol/B4: 10.2083  Sterimol/L: 15.2465 
 
 Surface and Volume Properties
  Accessible surface: 762.707  Positive charged surface: 526.861  Negative charged surface: 235.847  Volume: 485.25
  Hydrophobic surface: 599.591  Hydrophilic surface: 163.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.