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PUBCHEM-ZINC02004902

 MMsINC code: MMs02845493
Type: Ionized
Formula: C14H13Cl2O4-
SMILES:   Clc1c(OCC(=O)[O-])cc2c(C(=O)C(C2)C(C)C)c1Cl
InChI:   InChI=1/C14H14Cl2O4/c1-6(2)8-3-7-4-9(20-5-10(17)18)12(15)13(16)11(7)14(8)19/h4,6,8H,3,5H2,1-2H3,(H,17,18)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.16 g/mol  logS: -4.76304  SlogP: 2.13307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336089  Sterimol/B1: 2.12433  Sterimol/B2: 2.74513  Sterimol/B3: 3.16579
  Sterimol/B4: 7.90544  Sterimol/L: 15.2474 
 
 Surface and Volume Properties
  Accessible surface: 515.152  Positive charged surface: 249.391  Negative charged surface: 265.761  Volume: 266.125
  Hydrophobic surface: 352.953  Hydrophilic surface: 162.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02845492
PUBCHEM-ZINC02004902