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PUBCHEM-ZINC05996120

 MMsINC code: MMs03480098
Type: Neutral
Formula: C12H9ClO4
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)CO
InChI:   InChI=1/C12H9ClO4/c13-10-3-1-7(5-9(10)12(15)16)11-4-2-8(6-14)17-11/h1-5,14H,6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.653 g/mol  logS: -4.00634  SlogP: 3.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143456  Sterimol/B1: 2.32881  Sterimol/B2: 2.44411  Sterimol/B3: 2.79735
  Sterimol/B4: 6.94083  Sterimol/L: 13.7633 
 
 Surface and Volume Properties
  Accessible surface: 447.485  Positive charged surface: 234.086  Negative charged surface: 213.399  Volume: 213.25
  Hydrophobic surface: 289.861  Hydrophilic surface: 157.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03480099
PUBCHEM-ZINC05996120