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ALFAAESAR-ZINC00105306

 MMsINC code: MMs00019619
Type: Neutral
Formula: C11H8ClNO3
SMILES:   Clc1ccccc1-c1noc(C)c1C(O)=O
InChI:   InChI=1/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -3.44349  SlogP: 3.00162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867154  Sterimol/B1: 2.72506  Sterimol/B2: 3.64334  Sterimol/B3: 4.42306
  Sterimol/B4: 4.51761  Sterimol/L: 12.4025 
 
 Surface and Volume Properties
  Accessible surface: 418.328  Positive charged surface: 176.099  Negative charged surface: 242.229  Volume: 200.125
  Hydrophobic surface: 316.756  Hydrophilic surface: 101.572
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00019620
ALFAAESAR-ZINC00105306