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NCID-ZINC01567932

 MMsINC code: MMs02228878
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.8153 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: 0.0865516  Sterimol/B1: 3.60788  Sterimol/B2: 4.00362  Sterimol/B3: 4.45135
  Sterimol/B4: 5.55761  Sterimol/L: 15.724 
 
 Surface and Volume Properties
  Accessible surface: 555.425  Positive charged surface: 241.924  Negative charged surface: 313.501  Volume: 289.5
  Hydrophobic surface: 443.103  Hydrophilic surface: 112.322
 
 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


MMs02228879
NCID-ZINC01567932