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PUBCHEM-ZINC06562335

 MMsINC code: MMs03796300
Type: Ionized
Formula: C16H13Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OC2CCCC=CCC2)=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)/p-1/b2-1+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=66.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.088 g/mol  logS: -6.27088  SlogP: 4.7094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818322  Sterimol/B1: 2.82438  Sterimol/B2: 2.90574  Sterimol/B3: 4.44793
  Sterimol/B4: 6.86506  Sterimol/L: 14.9794 
 
 Surface and Volume Properties
  Accessible surface: 555.101  Positive charged surface: 208.664  Negative charged surface: 346.437  Volume: 324.5
  Hydrophobic surface: 445.458  Hydrophilic surface: 109.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03796299
PUBCHEM-ZINC06562335