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CHEMSTAR-ZINC04150553

 MMsINC code: MMs01108736
Type: Neutral
Formula: C27H17Cl2NO6
SMILES:   Clc1c(cccc1Cl)C1OC2(C3C1C(=O)N(C3=O)c1cc(OC)ccc1)C(=O)c1c(cc
cc1)C2=O
InChI:   InChI=1/C27H17Cl2NO6/c1-35-14-7-4-6-13(12-14)30-25(33)19-20(26(30)34)27(23(31)15-8-2-3-9-16(15)24(27)32)36-22(19)17-10-5-11-18(28)21(17)29/h2-12,19-20,22H,1H3/t19-,20+,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.34 g/mol  logS: -7.66143  SlogP: 4.7926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923683  Sterimol/B1: 3.64831  Sterimol/B2: 5.15567  Sterimol/B3: 5.87475
  Sterimol/B4: 8.94191  Sterimol/L: 17.0844 
 
 Surface and Volume Properties
  Accessible surface: 713.072  Positive charged surface: 342.241  Negative charged surface: 370.83  Volume: 432.875
  Hydrophobic surface: 600.953  Hydrophilic surface: 112.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.