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ASINEX-ZINC04755465

 MMsINC code: MMs00369390
Type: Neutral
Formula: C16H9ClN2O5
SMILES:   Clc1ccc(N2C(=O)c3c(ccc(c3)C(O)=O)C2=O)cc1C(=O)N
InChI:   InChI=1/C16H9ClN2O5/c17-12-4-2-8(6-11(12)13(18)20)19-14(21)9-3-1-7(16(23)24)5-10(9)15(19)22/h1-6H,(H2,18,20)(H,23,24)

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Potential Energy
Epot(MMFF94)=83.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.71 g/mol  logS: -4.7144  SlogP: 1.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.71728e-07  Sterimol/B1: 2.09856  Sterimol/B2: 2.10088  Sterimol/B3: 3.06306
  Sterimol/B4: 6.18054  Sterimol/L: 17.0441 
 
 Surface and Volume Properties
  Accessible surface: 514.901  Positive charged surface: 247.25  Negative charged surface: 267.651  Volume: 276.75
  Hydrophobic surface: 261.614  Hydrophilic surface: 253.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00369391
ASINEX-ZINC04755465