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IBS-ZINC02246782

 MMsINC code: MMs01814384
Type: Neutral
Formula: C18H11Cl3N2O3
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C18H11Cl3N2O3/c19-11-3-1-10(2-4-11)17(24)22-23-18(25)16-8-7-15(26-16)13-9-12(20)5-6-14(13)21/h1-9H,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.656 g/mol  logS: -7.93302  SlogP: 4.9816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174526  Sterimol/B1: 3.60654  Sterimol/B2: 3.8354  Sterimol/B3: 3.98319
  Sterimol/B4: 6.94735  Sterimol/L: 19.9745 
 
 Surface and Volume Properties
  Accessible surface: 633.967  Positive charged surface: 234.61  Negative charged surface: 399.357  Volume: 335.25
  Hydrophobic surface: 529.866  Hydrophilic surface: 104.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.