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NCID-ZINC05600271

 MMsINC code: MMs02478908
Type: Neutral
Formula: C13H10Cl4O5
SMILES:   Clc1c(C(OCC2OCCC2)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C13H10Cl4O5/c14-8-6(12(18)19)7(9(15)11(17)10(8)16)13(20)22-4-5-2-1-3-21-5/h5H,1-4H2,(H,18,19)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.03 g/mol  logS: -5.36819  SlogP: 4.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746533  Sterimol/B1: 3.36019  Sterimol/B2: 4.06578  Sterimol/B3: 5.40781
  Sterimol/B4: 5.4107  Sterimol/L: 15.48 
 
 Surface and Volume Properties
  Accessible surface: 556.25  Positive charged surface: 241.797  Negative charged surface: 314.453  Volume: 288.875
  Hydrophobic surface: 439.735  Hydrophilic surface: 116.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02478909
NCID-ZINC05600271