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CHEMBRIDGE-ZINC02884650

 MMsINC code: MMs00735258
Type: Neutral
Formula: C20H18ClN3O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(ONC(=N)c1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C20H18ClN3O5/c1-11-17(18(23-28-11)13-6-4-5-7-14(13)21)20(25)29-24-19(22)12-8-9-15(26-2)16(10-12)27-3/h4-10H,1-3H3,(H2,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.833 g/mol  logS: -6.20973  SlogP: 4.00759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160065  Sterimol/B1: 2.22378  Sterimol/B2: 4.64105  Sterimol/B3: 4.918
  Sterimol/B4: 10.3062  Sterimol/L: 16.7763 
 
 Surface and Volume Properties
  Accessible surface: 687.922  Positive charged surface: 392.311  Negative charged surface: 295.61  Volume: 366.5
  Hydrophobic surface: 567.237  Hydrophilic surface: 120.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.