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ASINEX-ZINC00837172

 MMsINC code: MMs00187062
Type: Neutral
Formula: C23H19Cl2NO4
SMILES:   ClCC(OC(=O)CN1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)CCl
InChI:   InChI=1/C23H19Cl2NO4/c24-9-12(10-25)30-17(27)11-26-22(28)20-18-13-5-1-2-6-14(13)19(21(20)23(26)29)16-8-4-3-7-15(16)18/h1-8,12,18-21H,9-11H2/t18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.314 g/mol  logS: -5.29762  SlogP: 3.268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121754  Sterimol/B1: 2.68393  Sterimol/B2: 3.18711  Sterimol/B3: 5.41227
  Sterimol/B4: 7.69676  Sterimol/L: 16.8949 
 
 Surface and Volume Properties
  Accessible surface: 661.936  Positive charged surface: 340.527  Negative charged surface: 321.409  Volume: 384.25
  Hydrophobic surface: 454.492  Hydrophilic surface: 207.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.