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CHEMBRIDGE-ZINC01117433

 MMsINC code: MMs00663673
Type: Neutral
Formula: C22H19ClN2O5
SMILES:   Clc1cc(ccc1OC(=O)c1ccc(cc1)C(C)(C)C)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C22H19ClN2O5/c1-22(2,3)14-7-5-13(6-8-14)20(28)30-17-9-4-12(11-16(17)23)10-15-18(26)24-21(29)25-19(15)27/h4-11H,1-3H3,(H2,24,25,26,27,29)

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Potential Energy
Epot(MMFF94)=84.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.856 g/mol  logS: -7.67903  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291153  Sterimol/B1: 2.09605  Sterimol/B2: 3.70567  Sterimol/B3: 5.04108
  Sterimol/B4: 5.83191  Sterimol/L: 20.6675 
 
 Surface and Volume Properties
  Accessible surface: 670.952  Positive charged surface: 358.296  Negative charged surface: 312.657  Volume: 377.25
  Hydrophobic surface: 412.895  Hydrophilic surface: 258.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.