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CHEMSTAR-ZINC02296038

 MMsINC code: MMs01080840
Type: Neutral
Formula: C26H14Cl3NO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(Cl)cc3)C2=
O)cc(Cl)c1
InChI:   InChI=1/C26H14Cl3NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)30(24(19)33)16-10-14(28)9-15(29)11-16)26(35-21)22(31)17-3-1-2-4-18(17)23(26)32/h1-11,19-21H/t19-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=98.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.759 g/mol  logS: -8.34534  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161231  Sterimol/B1: 2.4173  Sterimol/B2: 4.57262  Sterimol/B3: 4.76716
  Sterimol/B4: 11.835  Sterimol/L: 16.3007 
 
 Surface and Volume Properties
  Accessible surface: 712.529  Positive charged surface: 256.853  Negative charged surface: 455.676  Volume: 425.125
  Hydrophobic surface: 606.672  Hydrophilic surface: 105.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.