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NCID-ZINC05809687

 MMsINC code: MMs02499474
Type: Neutral
Formula: C24H18ClN3O6
SMILES:   Clc1cc(NC(=O)/C(=N\N)/C(C(=O)c2ccc(O)cc2O)C2OC(=O)c3c2cccc3)
ccc1
InChI:   InChI=1/C24H18ClN3O6/c25-12-4-3-5-13(10-12)27-23(32)20(28-26)19(21(31)17-9-8-14(29)11-18(17)30)22-15-6-1-2-7-16(15)24(33)34-22/h1-11,19,22,29-30H,26H2,(H,27,32)/b28-20+/t19-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=165.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.876 g/mol  logS: -6.2636  SlogP: 3.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259407  Sterimol/B1: 2.85169  Sterimol/B2: 5.29134  Sterimol/B3: 5.96072
  Sterimol/B4: 9.81864  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 706.532  Positive charged surface: 365.505  Negative charged surface: 341.026  Volume: 409.125
  Hydrophobic surface: 476.443  Hydrophilic surface: 230.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.