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NCID-ZINC01703934

 MMsINC code: MMs02332881
Type: Neutral
Formula: C12H10Cl4O4
SMILES:   Clc1c(C(OCCCC)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=37.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.02 g/mol  logS: -5.71737  SlogP: 4.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684636  Sterimol/B1: 2.46038  Sterimol/B2: 4.67145  Sterimol/B3: 5.25587
  Sterimol/B4: 5.25654  Sterimol/L: 15.9543 
 
 Surface and Volume Properties
  Accessible surface: 535.463  Positive charged surface: 214.606  Negative charged surface: 320.857  Volume: 272.75
  Hydrophobic surface: 406.886  Hydrophilic surface: 128.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02332882
NCID-ZINC01703934