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CHEMSTAR-ZINC04048230

 MMsINC code: MMs01090535
Type: Neutral
Formula: C32H27ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccccc2OCc2ccccc2)cccc3)C1
InChI:   InChI=1/C32H27ClN2O2/c33-24-16-14-22(15-17-24)23-18-28-31(29(36)19-23)32(35-27-12-6-5-11-26(27)34-28)25-10-4-7-13-30(25)37-20-21-8-2-1-3-9-21/h1-17,23,32,34-35H,18-20H2/t23-,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.033 g/mol  logS: -7.97603  SlogP: 8.2604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142318  Sterimol/B1: 2.38366  Sterimol/B2: 3.21834  Sterimol/B3: 7.57839
  Sterimol/B4: 9.98916  Sterimol/L: 20.6072 
 
 Surface and Volume Properties
  Accessible surface: 787.188  Positive charged surface: 435.948  Negative charged surface: 351.24  Volume: 485.75
  Hydrophobic surface: 718.205  Hydrophilic surface: 68.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.