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PHARMEK-ZINC01795873

 MMsINC code: MMs02622116
Type: Tautomer
Formula: C23H23ClN2O4
SMILES:   Clc1ccc(cc1)C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.9 g/mol  logS: -4.78626  SlogP: 3.1894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13736  Sterimol/B1: 3.23132  Sterimol/B2: 4.9267  Sterimol/B3: 6.2134
  Sterimol/B4: 7.19609  Sterimol/L: 15.6038 
 
 Surface and Volume Properties
  Accessible surface: 632.692  Positive charged surface: 392.315  Negative charged surface: 240.376  Volume: 388.625
  Hydrophobic surface: 508.318  Hydrophilic surface: 124.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02622114
PHARMEK-ZINC01795873