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PUBCHEM-ZINC02979796

 MMsINC code: MMs02972700
Type: Neutral
Formula: C22H23ClN2O4
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)/b19-13-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -6.2911  SlogP: 3.78882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990725  Sterimol/B1: 2.55002  Sterimol/B2: 4.48981  Sterimol/B3: 6.81637
  Sterimol/B4: 8.31772  Sterimol/L: 17.4418 
 
 Surface and Volume Properties
  Accessible surface: 701.222  Positive charged surface: 371.841  Negative charged surface: 329.381  Volume: 387.375
  Hydrophobic surface: 540.938  Hydrophilic surface: 160.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02972701
PUBCHEM-ZINC02979796