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IBS-ZINC02288801

 MMsINC code: MMs01824467
Type: Neutral
Formula: C16H14Cl2N2O5
SMILES:   Clc1cc(NC(=O)Nc2cc(OC)c(OC)cc2C(O)=O)ccc1Cl
InChI:   InChI=1/C16H14Cl2N2O5/c1-24-13-6-9(15(21)22)12(7-14(13)25-2)20-16(23)19-8-3-4-10(17)11(18)5-8/h3-7H,1-2H3,(H,21,22)(H2,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.203 g/mol  logS: -4.79079  SlogP: 4.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510353  Sterimol/B1: 3.39677  Sterimol/B2: 3.99841  Sterimol/B3: 5.42235
  Sterimol/B4: 6.34165  Sterimol/L: 17.7414 
 
 Surface and Volume Properties
  Accessible surface: 610.098  Positive charged surface: 358.12  Negative charged surface: 251.978  Volume: 315.875
  Hydrophobic surface: 459.757  Hydrophilic surface: 150.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01824468
IBS-ZINC02288801