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CHEMBRIDGE-ZINC04820160

 MMsINC code: MMs00792319
Type: Tautomer
Formula: C22H22ClNO5
SMILES:   Clc1ccc(cc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(23)9-5-14)24(12-13-28-2)22(27)21(18)26/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -5.01546  SlogP: 3.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163685  Sterimol/B1: 3.93625  Sterimol/B2: 5.30615  Sterimol/B3: 6.09335
  Sterimol/B4: 7.34767  Sterimol/L: 16.1823 
 
 Surface and Volume Properties
  Accessible surface: 654.994  Positive charged surface: 407.103  Negative charged surface: 247.892  Volume: 381.875
  Hydrophobic surface: 523.752  Hydrophilic surface: 131.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00792318
CHEMBRIDGE-ZINC04820160