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NCID-ZINC04802916

MMsINC code: MMs02407767

Type: Neutral
Formula: C20H10Cl4O4
SMILES:   Clc1c(C(c2ccc(O)cc2)=C2C=CC(=O)C=C2)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C20H10Cl4O4/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25H,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.108 g/mol  logS: -7.68778  SlogP: 6.01829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338895  Sterimol/B1: 3.94866  Sterimol/B2: 5.79895  Sterimol/B3: 6.14159
  Sterimol/B4: 7.09245  Sterimol/L: 13.4569 
 
 Surface and Volume Properties
  Accessible surface: 598.786  Positive charged surface: 211.25  Negative charged surface: 387.536  Volume: 356.75
  Hydrophobic surface: 435.366  Hydrophilic surface: 163.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0

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Ions/Tautomers related molecules


MMs02407768
NCID-ZINC04802916