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ASINEX-ZINC05006624

 MMsINC code: MMs00434173
Type: Neutral
Formula: C13H10Cl2N2O5
SMILES:   Clc1cc(cc(Cl)c1O)\C=C\1/NC(=O)N(CC(OC)=O)C/1=O
InChI:   InChI=1/C13H10Cl2N2O5/c1-22-10(18)5-17-12(20)9(16-13(17)21)4-6-2-7(14)11(19)8(15)3-6/h2-4,19H,5H2,1H3,(H,16,21)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.138 g/mol  logS: -3.88856  SlogP: 1.7647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508347  Sterimol/B1: 2.31453  Sterimol/B2: 3.30504  Sterimol/B3: 3.9206
  Sterimol/B4: 6.99311  Sterimol/L: 15.5872 
 
 Surface and Volume Properties
  Accessible surface: 537.135  Positive charged surface: 280.491  Negative charged surface: 256.645  Volume: 272.875
  Hydrophobic surface: 359.362  Hydrophilic surface: 177.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.