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CHEMDIV-ZINC04992535

 MMsINC code: MMs00977588
Type: Neutral
Formula: C20H16ClN3O5
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2c(OC3=O)cccc2)c(OC)cc1OC
InChI:   InChI=1/C20H16ClN3O5/c1-27-16-8-17(28-2)14(7-13(16)21)23-18(25)10-24-19-11-5-3-4-6-15(11)29-20(26)12(19)9-22-24/h3-9H,10H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.817 g/mol  logS: -5.82189  SlogP: 3.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107241  Sterimol/B1: 2.21387  Sterimol/B2: 3.15454  Sterimol/B3: 6.20123
  Sterimol/B4: 7.11062  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 638.005  Positive charged surface: 399.713  Negative charged surface: 238.292  Volume: 356
  Hydrophobic surface: 509.358  Hydrophilic surface: 128.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.