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APOLLO-ZINC02151860

 MMsINC code: MMs00050579
Type: Neutral
Formula: C14H7Cl5N2O2
SMILES:   Clc1cccc(Cl)c1Oc1ncc(NC(=O)C(Cl)=C(Cl)Cl)cc1
InChI:   InChI=1/C14H7Cl5N2O2/c15-8-2-1-3-9(16)12(8)23-10-5-4-7(6-20-10)21-14(22)11(17)13(18)19/h1-6H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.487 g/mol  logS: -6.8801  SlogP: 6.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699296  Sterimol/B1: 3.62791  Sterimol/B2: 3.88744  Sterimol/B3: 5.03548
  Sterimol/B4: 5.33588  Sterimol/L: 17.6366 
 
 Surface and Volume Properties
  Accessible surface: 580.554  Positive charged surface: 186.632  Negative charged surface: 393.922  Volume: 308.25
  Hydrophobic surface: 541.762  Hydrophilic surface: 38.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.