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PUBCHEM-ZINC04230111

 MMsINC code: MMs03104609
Type: Neutral
Formula: C27H26Cl2N2O5
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N\N=C\c1ccc(OC(=O)c2ccc(OCCCC)cc2)cc1)
C
InChI:   InChI=1/C27H26Cl2N2O5/c1-3-4-15-34-22-12-7-20(8-13-22)27(33)36-23-10-5-19(6-11-23)17-30-31-26(32)18(2)35-25-14-9-21(28)16-24(25)29/h5-14,16-18H,3-4,15H2,1-2H3,(H,31,32)/b30-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.42 g/mol  logS: -8.6194  SlogP: 6.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186233  Sterimol/B1: 3.5393  Sterimol/B2: 4.48934  Sterimol/B3: 5.08534
  Sterimol/B4: 6.54533  Sterimol/L: 30.6466 
 
 Surface and Volume Properties
  Accessible surface: 905.567  Positive charged surface: 486.29  Negative charged surface: 419.277  Volume: 484.625
  Hydrophobic surface: 746.731  Hydrophilic surface: 158.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.