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NCID-ZINC01703933

 MMsINC code: MMs02332879
Type: Neutral
Formula: C15H16Cl4O4
SMILES:   Clc1c(C(OCC(CC(C)C)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C15H16Cl4O4/c1-6(2)4-7(3)5-23-15(22)9-8(14(20)21)10(16)12(18)13(19)11(9)17/h6-7H,4-5H2,1-3H3,(H,20,21)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.101 g/mol  logS: -6.94958  SlogP: 5.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706057  Sterimol/B1: 3.66602  Sterimol/B2: 3.70619  Sterimol/B3: 4.74118
  Sterimol/B4: 5.96288  Sterimol/L: 17.0356 
 
 Surface and Volume Properties
  Accessible surface: 597.501  Positive charged surface: 258.428  Negative charged surface: 339.073  Volume: 325.875
  Hydrophobic surface: 441.945  Hydrophilic surface: 155.556
 
 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


MMs02332880
NCID-ZINC01703933