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ASINEX-ZINC00809532

 MMsINC code: MMs00174577
Type: Neutral
Formula: C20H12ClN3O4
SMILES:   Clc1ccc(NC(=O)c2cc3OCOc3cc2)cc1-c1oc2cccnc2n1
InChI:   InChI=1/C20H12ClN3O4/c21-14-5-4-12(9-13(14)20-24-18-16(28-20)2-1-7-22-18)23-19(25)11-3-6-15-17(8-11)27-10-26-15/h1-9H,10H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.786 g/mol  logS: -7.81141  SlogP: 4.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116626  Sterimol/B1: 2.67055  Sterimol/B2: 2.94438  Sterimol/B3: 3.43845
  Sterimol/B4: 8.62214  Sterimol/L: 18.5962 
 
 Surface and Volume Properties
  Accessible surface: 620.549  Positive charged surface: 350.519  Negative charged surface: 270.03  Volume: 332.5
  Hydrophobic surface: 471.77  Hydrophilic surface: 148.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.