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ASINEX-ZINC04755465

 MMsINC code: MMs00369391
Type: Ionized
Formula: C16H8ClN2O5-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.702 g/mol  logS: -4.97485  SlogP: 0.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00811677  Sterimol/B1: 2.40129  Sterimol/B2: 2.95963  Sterimol/B3: 3.0408
  Sterimol/B4: 6.21048  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 520.382  Positive charged surface: 216.992  Negative charged surface: 303.389  Volume: 277.375
  Hydrophobic surface: 261.756  Hydrophilic surface: 258.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00369390
ASINEX-ZINC04755465