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PUBCHEM-ZINC05439160

 MMsINC code: MMs03269545
Type: Neutral
Formula: C10H11ClO3
SMILES:   Clc1cc(OC(C(O)=O)(C)C)ccc1
InChI:   InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-4-7(11)6-8/h3-6H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.648 g/mol  logS: -2.81981  SlogP: 2.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153589  Sterimol/B1: 2.18201  Sterimol/B2: 4.19512  Sterimol/B3: 4.76491
  Sterimol/B4: 4.98431  Sterimol/L: 10.9998 
 
 Surface and Volume Properties
  Accessible surface: 395.449  Positive charged surface: 195.642  Negative charged surface: 199.807  Volume: 189.25
  Hydrophobic surface: 282.364  Hydrophilic surface: 113.085
 
 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


MMs03269546
PUBCHEM-ZINC05439160