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IBS-ZINC00501162

 MMsINC code: MMs01741295
Type: Neutral
Formula: C10H4Cl2O3
SMILES:   ClC1=C(Cl)C(=O)c2c(C1=O)c(O)ccc2
InChI:   InChI=1/C10H4Cl2O3/c11-7-8(12)10(15)6-4(9(7)14)2-1-3-5(6)13/h1-3,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.045 g/mol  logS: -3.94907  SlogP: 2.6782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135542  Sterimol/B1: 2.35933  Sterimol/B2: 2.37421  Sterimol/B3: 3.26751
  Sterimol/B4: 5.40648  Sterimol/L: 11.154 
 
 Surface and Volume Properties
  Accessible surface: 378.501  Positive charged surface: 139.085  Negative charged surface: 239.416  Volume: 183.375
  Hydrophobic surface: 264.374  Hydrophilic surface: 114.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.