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NCID-ZINC01668378

 MMsINC code: MMs02304469
Type: Neutral
Formula: C9H5Cl5O
SMILES:   Clc1c(OCC=C)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H5Cl5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.403 g/mol  logS: -5.60294  SlogP: 5.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374853  Sterimol/B1: 2.32836  Sterimol/B2: 3.00338  Sterimol/B3: 4.56319
  Sterimol/B4: 5.21231  Sterimol/L: 13.5079 
 
 Surface and Volume Properties
  Accessible surface: 440.388  Positive charged surface: 117.098  Negative charged surface: 323.29  Volume: 224
  Hydrophobic surface: 378.701  Hydrophilic surface: 61.687
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.