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ALFAAESAR-ZINC05224616

 MMsINC code: MMs00025340
Type: Ionized
Formula: C10H6ClO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.608 g/mol  logS: -3.21208  SlogP: 0.90867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127234  Sterimol/B1: 2.37572  Sterimol/B2: 2.37579  Sterimol/B3: 3.42305
  Sterimol/B4: 4.48609  Sterimol/L: 12.3784 
 
 Surface and Volume Properties
  Accessible surface: 372.158  Positive charged surface: 147.234  Negative charged surface: 224.923  Volume: 174.75
  Hydrophobic surface: 279.093  Hydrophilic surface: 93.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00025339
ALFAAESAR-ZINC05224616