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NCID-ZINC05316327

 MMsINC code: MMs02451024
Type: Tautomer
Formula: C29H20ClNO5
SMILES:   Clc1cc(C)c(NC(=O)/C(/O)=C(\C(=O)c2cc3c(cc2)cccc3)/C2OC(=O)c3
c2cccc3)cc1
InChI:   InChI=1/C29H20ClNO5/c1-16-14-20(30)12-13-23(16)31-28(34)26(33)24(27-21-8-4-5-9-22(21)29(35)36-27)25(32)19-11-10-17-6-2-3-7-18(17)15-19/h2-15,27,33H,1H3,(H,31,34)/b26-24+/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.934 g/mol  logS: -8.94682  SlogP: 6.44232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535113  Sterimol/B1: 2.28614  Sterimol/B2: 2.93802  Sterimol/B3: 4.49606
  Sterimol/B4: 11.9707  Sterimol/L: 20.3138 
 
 Surface and Volume Properties
  Accessible surface: 755.231  Positive charged surface: 345.482  Negative charged surface: 398.583  Volume: 447
  Hydrophobic surface: 630.934  Hydrophilic surface: 124.297
 
 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: 0
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Parent related molecule:


MMs02451023
NCID-ZINC05316327