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IBS-ZINC05219378

MMsINC code: MMs01932667

Type: Neutral
Formula: C20H10Cl2O5
SMILES:   Clc1cc(Cl)ccc1\C=C/1\Oc2c(ccc(OC(=O)c3occc3)c2)C\1=O
InChI:   InChI=1/C20H10Cl2O5/c21-12-4-3-11(15(22)9-12)8-18-19(23)14-6-5-13(10-17(14)27-18)26-20(24)16-2-1-7-25-16/h1-10H/b18-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.201 g/mol  logS: -7.8827  SlogP: 5.4218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252326  Sterimol/B1: 3.11044  Sterimol/B2: 3.53516  Sterimol/B3: 4.55933
  Sterimol/B4: 7.27968  Sterimol/L: 18.2932 
 
 Surface and Volume Properties
  Accessible surface: 631.621  Positive charged surface: 247.79  Negative charged surface: 383.831  Volume: 330.75
  Hydrophobic surface: 535.673  Hydrophilic surface: 95.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.