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CHEMBLOCK-ZINC01438690

 MMsINC code: MMs00525883
Type: Neutral
Formula: C20H12ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(c3c(cc2)cccc3)c(c1)C(O)=O
InChI:   InChI=1/C20H12ClNO2/c21-14-8-5-13(6-9-14)18-11-16(20(23)24)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.774 g/mol  logS: -6.95017  SlogP: 5.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00669293  Sterimol/B1: 2.83537  Sterimol/B2: 2.8825  Sterimol/B3: 4.69992
  Sterimol/B4: 5.4436  Sterimol/L: 17.5533 
 
 Surface and Volume Properties
  Accessible surface: 532.27  Positive charged surface: 226.172  Negative charged surface: 285.582  Volume: 297.875
  Hydrophobic surface: 431.493  Hydrophilic surface: 100.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00525884
CHEMBLOCK-ZINC01438690