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NCID-ZINC01577716

 MMsINC code: MMs02235916
Type: Neutral
Formula: C8H3Cl5O2
SMILES:   Clc1c(OC(=O)C)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C8H3Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.375 g/mol  logS: -5.40985  SlogP: 4.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439785  Sterimol/B1: 2.62779  Sterimol/B2: 3.10612  Sterimol/B3: 4.7496
  Sterimol/B4: 4.74985  Sterimol/L: 12.1184 
 
 Surface and Volume Properties
  Accessible surface: 420.166  Positive charged surface: 94.2607  Negative charged surface: 325.905  Volume: 207.5
  Hydrophobic surface: 387.421  Hydrophilic surface: 32.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.