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IBS-ZINC02332140

 MMsINC code: MMs01834769
Type: Neutral
Formula: C26H22ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(Cc2ccccc2)C3=O)c2cc(OC)c(O)cc2)c(O)cc
1C
InChI:   InChI=1/C26H22ClN3O4/c1-14-10-20(32)17(12-18(14)27)23-22-24(29-28-23)26(33)30(13-15-6-4-3-5-7-15)25(22)16-8-9-19(31)21(11-16)34-2/h3-12,25,31-32H,13H2,1-2H3,(H,28,29)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=147.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.932 g/mol  logS: -6.2886  SlogP: 5.56562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275818  Sterimol/B1: 3.4955  Sterimol/B2: 3.73492  Sterimol/B3: 6.38381
  Sterimol/B4: 8.15581  Sterimol/L: 16.3632 
 
 Surface and Volume Properties
  Accessible surface: 694.886  Positive charged surface: 397.524  Negative charged surface: 297.362  Volume: 431.125
  Hydrophobic surface: 502.181  Hydrophilic surface: 192.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.