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IBS-ZINC05254703

MMsINC code: MMs01935324

Type: Neutral
Formula: C17H10Cl2O4
SMILES:   Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(=O)C)c2)C\1=O
InChI:   InChI=1/C17H10Cl2O4/c1-9(20)22-10-5-6-11-15(7-10)23-16(17(11)21)8-12-13(18)3-2-4-14(12)19/h2-8H,1H3/b16-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.169 g/mol  logS: -6.37059  SlogP: 4.5349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520194  Sterimol/B1: 2.46118  Sterimol/B2: 3.7849  Sterimol/B3: 4.76949
  Sterimol/B4: 7.42778  Sterimol/L: 15.6838 
 
 Surface and Volume Properties
  Accessible surface: 551.84  Positive charged surface: 249.64  Negative charged surface: 302.2  Volume: 289.375
  Hydrophobic surface: 464.396  Hydrophilic surface: 87.444
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.