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ENAMINE-ZINC04989090

 MMsINC code: MMs01573118
Type: Neutral
Formula: C22H24ClNO5
SMILES:   Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccc(OCC2OCCC2)cc1)C
InChI:   InChI=1/C22H24ClNO5/c1-15(17-4-2-5-18(23)12-17)24-21(25)14-29-22(26)16-7-9-19(10-8-16)28-13-20-6-3-11-27-20/h2,4-5,7-10,12,15,20H,3,6,11,13-14H2,1H3,(H,24,25)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.889 g/mol  logS: -5.51398  SlogP: 4.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254537  Sterimol/B1: 1.969  Sterimol/B2: 3.03431  Sterimol/B3: 5.71715
  Sterimol/B4: 6.7226  Sterimol/L: 23.023 
 
 Surface and Volume Properties
  Accessible surface: 742.109  Positive charged surface: 445.13  Negative charged surface: 296.979  Volume: 390.5
  Hydrophobic surface: 628.328  Hydrophilic surface: 113.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.