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PUBCHEM-ZINC02979798

 MMsINC code: MMs02972703
Type: Ionized
Formula: C22H22ClN2O4-
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NC(CCC)C(=O)[O-]
InChI:   InChI=1/C22H23ClN2O4/c1-3-4-18(22(28)29)24-21(27)19(13-15-7-11-17(23)12-8-15)25-20(26)16-9-5-14(2)6-10-16/h5-13,18H,3-4H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/b19-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.881 g/mol  logS: -6.55155  SlogP: 2.45412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113071  Sterimol/B1: 2.56446  Sterimol/B2: 4.38264  Sterimol/B3: 6.97439
  Sterimol/B4: 8.90867  Sterimol/L: 17.3649 
 
 Surface and Volume Properties
  Accessible surface: 724.028  Positive charged surface: 372.987  Negative charged surface: 351.041  Volume: 391.125
  Hydrophobic surface: 563.159  Hydrophilic surface: 160.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02972702
PUBCHEM-ZINC02979798