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ALFAAESAR-ZINC05224616

 MMsINC code: MMs00025339
Type: Neutral
Formula: C10H7ClO3
SMILES:   Clc1cc2CC(=COc2cc1)C(O)=O
InChI:   InChI=1/C10H7ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-2,4-5H,3H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.616 g/mol  logS: -2.95163  SlogP: 2.24337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200352  Sterimol/B1: 2.22218  Sterimol/B2: 2.99119  Sterimol/B3: 3.4774
  Sterimol/B4: 4.57529  Sterimol/L: 12.0485 
 
 Surface and Volume Properties
  Accessible surface: 376.325  Positive charged surface: 168.833  Negative charged surface: 207.492  Volume: 174.5
  Hydrophobic surface: 282.778  Hydrophilic surface: 93.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00025340
ALFAAESAR-ZINC05224616