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MICROSOURCE-ZINC03977784

 MMsINC code: MMs02188362
Type: Neutral
Formula: C33H34FNO5
SMILES:   Fc1ccc(cc1)-c1n(CCC(O)CC(O)CC(O)=O)c(C(C)C)c(C(=O)c2ccccc2)c
1-c1ccccc1
InChI:   InChI=1/C33H34FNO5/c1-21(2)31-30(33(40)24-11-7-4-8-12-24)29(22-9-5-3-6-10-22)32(23-13-15-25(34)16-14-23)35(31)18-17-26(36)19-27(37)20-28(38)39/h3-16,21,26-27,36-37H,17-20H2,1-2H3,(H,38,39)/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.635 g/mol  logS: -7.50461  SlogP: 6.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100795  Sterimol/B1: 2.52465  Sterimol/B2: 3.86237  Sterimol/B3: 5.77458
  Sterimol/B4: 10.8962  Sterimol/L: 20.725 
 
 Surface and Volume Properties
  Accessible surface: 843.835  Positive charged surface: 504.935  Negative charged surface: 338.9  Volume: 527.75
  Hydrophobic surface: 640.861  Hydrophilic surface: 202.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02188363
MICROSOURCE-ZINC03977784