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PUBCHEM-ZINC06237724

 MMsINC code: MMs03629275
Type: Neutral
Formula: C21H20ClN3O6
SMILES:   Clc1cc(cc(OC)c1OCC(O)=O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H20ClN3O6/c1-11-17(20(28)24-13-6-4-3-5-7-13)18(25-21(29)23-11)12-8-14(22)19(15(9-12)30-2)31-10-16(26)27/h3-9,18H,10H2,1-2H3,(H,24,28)(H,26,27)(H2,23,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.859 g/mol  logS: -4.93671  SlogP: 3.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225097  Sterimol/B1: 3.97659  Sterimol/B2: 5.46719  Sterimol/B3: 5.84173
  Sterimol/B4: 9.12724  Sterimol/L: 15.8051 
 
 Surface and Volume Properties
  Accessible surface: 667.439  Positive charged surface: 377.913  Negative charged surface: 289.527  Volume: 386.75
  Hydrophobic surface: 436.455  Hydrophilic surface: 230.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03629276
PUBCHEM-ZINC06237724