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CHEMSTAR-ZINC00031227

 MMsINC code: MMs01072212
Type: Neutral
Formula: C8H2Cl4O4
SMILES:   Clc1c(C(O)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=29.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.912 g/mol  logS: -4.26084  SlogP: 3.6966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865081  Sterimol/B1: 2.90054  Sterimol/B2: 3.06201  Sterimol/B3: 4.45353
  Sterimol/B4: 5.85471  Sterimol/L: 9.9576 
 
 Surface and Volume Properties
  Accessible surface: 410.136  Positive charged surface: 102.177  Negative charged surface: 307.96  Volume: 200.5
  Hydrophobic surface: 248.836  Hydrophilic surface: 161.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01072213
CHEMSTAR-ZINC00031227