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SIAL-ZINC04544716

 MMsINC code: MMs03921884
Type: Neutral
Formula: C39H34N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1cccc
c1)c1ccccc1)C(O)=O
InChI:   InChI=1/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.71 g/mol  logS: -9.64844  SlogP: 7.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917084  Sterimol/B1: 2.55496  Sterimol/B2: 5.54905  Sterimol/B3: 8.94042
  Sterimol/B4: 8.99108  Sterimol/L: 21.881 
 
 Surface and Volume Properties
  Accessible surface: 970.975  Positive charged surface: 551.519  Negative charged surface: 408.916  Volume: 588.375
  Hydrophobic surface: 831.667  Hydrophilic surface: 139.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03921885
SIAL-ZINC04544716