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PUBCHEM-ZINC04259145

 MMsINC code: MMs03108090
Type: Neutral
Formula: C27H26Cl2N2O5
SMILES:   Clc1cc(Cl)ccc1OC(CC)C(=O)N\N=C\c1ccc(OC(=O)c2ccc(OCCC)cc2)cc
1
InChI:   InChI=1/C27H26Cl2N2O5/c1-3-15-34-21-12-7-19(8-13-21)27(33)35-22-10-5-18(6-11-22)17-30-31-26(32)24(4-2)36-25-14-9-20(28)16-23(25)29/h5-14,16-17,24H,3-4,15H2,1-2H3,(H,31,32)/b30-17+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.42 g/mol  logS: -8.30595  SlogP: 6.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176531  Sterimol/B1: 3.15633  Sterimol/B2: 3.22412  Sterimol/B3: 4.72739
  Sterimol/B4: 6.4268  Sterimol/L: 29.1936 
 
 Surface and Volume Properties
  Accessible surface: 885.826  Positive charged surface: 473.577  Negative charged surface: 412.249  Volume: 480.375
  Hydrophobic surface: 732.764  Hydrophilic surface: 153.062
 
 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.