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NCID-ZINC05049600

 MMsINC code: MMs02433330
Type: Neutral
Formula: C20H8Cl6O4
SMILES:   Clc1c(Cl)c(Cl)c2c(C(OC2=O)(c2cc(Cl)c(O)cc2)c2cc(Cl)c(O)cc2)c
1Cl
InChI:   InChI=1/C20H8Cl6O4/c21-9-5-7(1-3-11(9)27)20(8-2-4-12(28)10(22)6-8)14-13(19(29)30-20)15(23)17(25)18(26)16(14)24/h1-6,27-28H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.998 g/mol  logS: -9.10665  SlogP: 7.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319482  Sterimol/B1: 4.56344  Sterimol/B2: 5.45432  Sterimol/B3: 5.92308
  Sterimol/B4: 7.14981  Sterimol/L: 13.7592 
 
 Surface and Volume Properties
  Accessible surface: 634.407  Positive charged surface: 186.155  Negative charged surface: 448.252  Volume: 381.5
  Hydrophobic surface: 495.988  Hydrophilic surface: 138.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.