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ASINEX-ZINC00887730

 MMsINC code: MMs00208659
Type: Neutral
Formula: C21H14ClN3O4
SMILES:   Clc1ccc(cc1NC(=O)c1cc2OCCOc2cc1)-c1oc2cccnc2n1
InChI:   InChI=1/C21H14ClN3O4/c22-14-5-3-13(21-25-19-17(29-21)2-1-7-23-19)10-15(14)24-20(26)12-4-6-16-18(11-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.813 g/mol  logS: -8.10591  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107162  Sterimol/B1: 2.75223  Sterimol/B2: 2.9197  Sterimol/B3: 3.38918
  Sterimol/B4: 9.25768  Sterimol/L: 19.6857 
 
 Surface and Volume Properties
  Accessible surface: 647.013  Positive charged surface: 384.269  Negative charged surface: 262.744  Volume: 351
  Hydrophobic surface: 531.35  Hydrophilic surface: 115.663
 
 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.