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MICROSOURCE-ZINC03977784

 MMsINC code: MMs02188363
Type: Ionized
Formula: C33H33FNO5-
SMILES:   Fc1ccc(cc1)-c1n(CCC(O)CC(O)CC(=O)[O-])c(C(C)C)c(C(=O)c2ccccc
2)c1-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)/p-1/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.627 g/mol  logS: -7.76506  SlogP: 5.224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997152  Sterimol/B1: 2.44148  Sterimol/B2: 3.39525  Sterimol/B3: 5.90912
  Sterimol/B4: 11.3483  Sterimol/L: 20.7977 
 
 Surface and Volume Properties
  Accessible surface: 830.885  Positive charged surface: 498.901  Negative charged surface: 331.984  Volume: 529.5
  Hydrophobic surface: 647.139  Hydrophilic surface: 183.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02188362
MICROSOURCE-ZINC03977784