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PUBCHEM-ZINC01567314

 MMsINC code: MMs02814711
Type: Neutral
Formula: C26H22Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(cc1)-c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=131.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.379 g/mol  logS: -7.88077  SlogP: 6.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706689  Sterimol/B1: 3.52175  Sterimol/B2: 4.31269  Sterimol/B3: 6.54842
  Sterimol/B4: 7.09492  Sterimol/L: 19.9334 
 
 Surface and Volume Properties
  Accessible surface: 744.616  Positive charged surface: 389.872  Negative charged surface: 343.927  Volume: 436.5
  Hydrophobic surface: 710.303  Hydrophilic surface: 34.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.