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ASINEX-ZINC00870968

 MMsINC code: MMs00201698
Type: Neutral
Formula: C23H17ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(O)cc1
InChI:   InChI=1/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27,29H,13H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.852 g/mol  logS: -4.7447  SlogP: 4.581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14484  Sterimol/B1: 4.01978  Sterimol/B2: 4.11975  Sterimol/B3: 4.31704
  Sterimol/B4: 7.23185  Sterimol/L: 16.8754 
 
 Surface and Volume Properties
  Accessible surface: 620.366  Positive charged surface: 338.752  Negative charged surface: 281.614  Volume: 374.375
  Hydrophobic surface: 446.679  Hydrophilic surface: 173.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00201699
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MMs00201702
ASINEX-ZINC00870968