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APOLLO-ZINC02506129

 MMsINC code: MMs00052286
Type: Neutral
Formula: C11H8ClNO2
SMILES:   ClC(=O)c1c(onc1C)-c1ccccc1
InChI:   InChI=1/C11H8ClNO2/c1-7-9(11(12)14)10(15-13-7)8-5-3-2-4-6-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.86595  SlogP: 3.02902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259491  Sterimol/B1: 2.87322  Sterimol/B2: 3.46144  Sterimol/B3: 3.66364
  Sterimol/B4: 4.86486  Sterimol/L: 12.4162 
 
 Surface and Volume Properties
  Accessible surface: 403.969  Positive charged surface: 161.575  Negative charged surface: 242.393  Volume: 192.625
  Hydrophobic surface: 282.515  Hydrophilic surface: 121.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.