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PUBCHEM-ZINC06562336

 MMsINC code: MMs03796301
Type: Neutral
Formula: C16H14Cl4O4
SMILES:   Clc1c(C(OC2CCCC=CCC2)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C16H14Cl4O4/c17-11-9(15(21)22)10(12(18)14(20)13(11)19)16(23)24-8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2,(H,21,22)/b2-1+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=102.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.096 g/mol  logS: -6.01043  SlogP: 6.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680415  Sterimol/B1: 3.02694  Sterimol/B2: 3.69214  Sterimol/B3: 3.72524
  Sterimol/B4: 6.93112  Sterimol/L: 15.2719 
 
 Surface and Volume Properties
  Accessible surface: 565.219  Positive charged surface: 232.086  Negative charged surface: 333.134  Volume: 324.625
  Hydrophobic surface: 453.23  Hydrophilic surface: 111.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03796302
PUBCHEM-ZINC06562336