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SIAL-ZINC04544489

 MMsINC code: MMs03921822
Type: Neutral
Formula: C38H32N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc
1)c1ccccc1)C(O)=O
InChI:   InChI=1/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.683 g/mol  logS: -9.44667  SlogP: 6.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133025  Sterimol/B1: 2.55812  Sterimol/B2: 6.50827  Sterimol/B3: 7.78938
  Sterimol/B4: 8.68123  Sterimol/L: 21.1164 
 
 Surface and Volume Properties
  Accessible surface: 865.376  Positive charged surface: 480.797  Negative charged surface: 374.981  Volume: 571.5
  Hydrophobic surface: 728.04  Hydrophilic surface: 137.336
 
 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


MMs03921823
SIAL-ZINC04544489