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NCID-ZINC05723751

 MMsINC code: MMs02490555
Type: Tautomer
Formula: C25H18ClNO5
SMILES:   Clc1cc(C)c(NC(=O)/C(/O)=C(/C(=O)c2ccccc2)\C2OC(=O)c3c2cccc3)
cc1
InChI:   InChI=1/C25H18ClNO5/c1-14-13-16(26)11-12-19(14)27-24(30)22(29)20(21(28)15-7-3-2-4-8-15)23-17-9-5-6-10-18(17)25(31)32-23/h2-13,23,29H,1H3,(H,27,30)/b22-20-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.874 g/mol  logS: -7.06894  SlogP: 5.28912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111532  Sterimol/B1: 2.2561  Sterimol/B2: 3.27811  Sterimol/B3: 4.42608
  Sterimol/B4: 10.1281  Sterimol/L: 17.4996 
 
 Surface and Volume Properties
  Accessible surface: 682.532  Positive charged surface: 329.534  Negative charged surface: 352.998  Volume: 397.25
  Hydrophobic surface: 554.826  Hydrophilic surface: 127.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02490553
NCID-ZINC05723751