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CHEMDIV-ZINC00479310

 MMsINC code: MMs00853881
Type: Neutral
Formula: C9H9ClO4
SMILES:   Clc1cc(ccc1OCC(O)=O)CO
InChI:   InChI=1/C9H9ClO4/c10-7-3-6(4-11)1-2-8(7)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.62 g/mol  logS: -1.93641  SlogP: 1.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234321  Sterimol/B1: 2.22374  Sterimol/B2: 2.50438  Sterimol/B3: 3.03675
  Sterimol/B4: 6.30092  Sterimol/L: 13.8174 
 
 Surface and Volume Properties
  Accessible surface: 406.271  Positive charged surface: 221.379  Negative charged surface: 184.892  Volume: 183.375
  Hydrophobic surface: 236.212  Hydrophilic surface: 170.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00853882
CHEMDIV-ZINC00479310